1-(1-adamantyl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(1,3-benzodioxol-5-yl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(4-cyanophenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(4-phenoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-phenylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea

C167H138Br11F14N23O30 — CID 173221608

IUPAC1-(1-adamantyl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(1,3-benzodioxol-5-yl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(4-cyanophenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(4-phenoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-phenylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)Nc2cc(Br)cc(F)c2O)cc(OC)c1OC.COc1cccc(NC(=O)Nc2cc(Br)cc(F)c2O)c1.Cc1cccc(C)c1NC(=O)Nc1cc(Br)cc(F)c1O.Cc1ccccc1NC(=O)Nc1cc(Br)cc(F)c1O.N#Cc1ccc(NC(=O)Nc2cc(Br)cc(F)c2O)cc1.O=C(Nc1cc(Br)cc(F)c1O)NC12CC3CC(CC(C3)C1)C2.O=C(Nc1cc(Br)cc(F)c1O)Nc1cccc2ccccc12.O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cc(Br)cc(F)c1O.O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1cc(Br)cc(F)c1O.O=C(Nc1ccc2c(c1)OCO2)Nc1cc(Br)cc(F)c1O.O=C(Nc1ccccc1)Nc1cc(Br)cc(F)c1O
InChIInChI=1S/C19H14BrFN2O3.C17H20BrFN2O2.C17H12BrFN2O2.C16H16BrFN2O5.C15H14BrFN2O2.C14H9BrF4N2O3.C14H9BrFN3O2.C14H10BrFN2O4.C14H12BrFN2O3.C14H12BrFN2O2.C13H10BrFN2O2/c20-12-10-16(21)18(24)17(11-12)23-19(25)22-13-6-8-15(9-7-13)26-14-4-2-1-3-5-14;18-12-4-13(19)15(22)14(5-12)20-16(23)21-17-6-9-1-10(7-17)3-11(2-9)8-17;18-11-8-13(19)16(22)15(9-11)21-17(23)20-14-7-3-5-10-4-1-2-6-12(10)14;1-23-12-6-9(7-13(24-2)15(12)25-3)19-16(22)20-11-5-8(17)4-10(18)14(11)21;1-8-4-3-5-9(2)13(8)19-15(21)18-12-7-10(16)6-11(17)14(12)20;15-7-5-10(16)12(22)11(6-7)21-13(23)20-8-1-3-9(4-2-8)24-14(17,18)19;15-9-5-11(16)13(20)12(6-9)19-14(21)18-10-3-1-8(7-17)2-4-10;15-7-3-9(16)13(19)10(4-7)18-14(20)17-8-1-2-11-12(5-8)22-6-21-11;1-21-10-4-2-3-9(7-10)17-14(20)18-12-6-8(15)5-11(16)13(12)19;1-8-4-2-3-5-11(8)17-14(20)18-12-7-9(15)6-10(16)13(12)19;14-8-6-10(15)12(18)11(7-8)17-13(19)16-9-4-2-1-3-5-9/h1-11,24H,(H2,22,23,25);4-5,9-11,22H,1-3,6-8H2,(H2,20,21,23);1-9,22H,(H2,20,21,23);4-7,21H,1-3H3,(H2,19,20,22);3-7,20H,1-2H3,(H2,18,19,21);1-6,22H,(H2,20,21,23);1-6,20H,(H2,18,19,21);1-5,19H,6H2,(H2,17,18,20);2-7,19H,1H3,(H2,17,18,20);2-7,19H,1H3,(H2,17,18,20);1-7,18H,(H2,16,17,19)
InChIKeyOOOUHUFDXPCCMD-UHFFFAOYSA-N
MW4091.99 g/mol
LogP48.17
Rot. Bonds29

About 1-(1-adamantyl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(1,3-benzodioxol-5-yl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(4-cyanophenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(4-phenoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-phenylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea

1-(1-adamantyl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(1,3-benzodioxol-5-yl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(4-cyanophenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(4-phenoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-phenylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 173221608) has the molecular formula C167H138Br11F14N23O30 and a molecular weight of 4091.99 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(1,3-benzodioxol-5-yl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(4-cyanophenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(4-phenoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-phenylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(1,3-benzodioxol-5-yl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(4-cyanophenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(4-phenoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-phenylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea
PubChem CID173221608
Molecular FormulaC167H138Br11F14N23O30
Molecular Weight4091.99 g/mol
Exact Mass4079.08
IUPAC Name1-(1-adamantyl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(1,3-benzodioxol-5-yl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(4-cyanophenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(4-phenoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-phenylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)Nc2cc(Br)cc(F)c2O)cc(OC)c1OC.COc1cccc(NC(=O)Nc2cc(Br)cc(F)c2O)c1.Cc1cccc(C)c1NC(=O)Nc1cc(Br)cc(F)c1O.Cc1ccccc1NC(=O)Nc1cc(Br)cc(F)c1O.N#Cc1ccc(NC(=O)Nc2cc(Br)cc(F)c2O)cc1.O=C(Nc1cc(Br)cc(F)c1O)NC12CC3CC(CC(C3)C1)C2.O=C(Nc1cc(Br)cc(F)c1O)Nc1cccc2ccccc12.O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cc(Br)cc(F)c1O.O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1cc(Br)cc(F)c1O.O=C(Nc1ccc2c(c1)OCO2)Nc1cc(Br)cc(F)c1O.O=C(Nc1ccccc1)Nc1cc(Br)cc(F)c1O
InChIInChI=1S/C19H14BrFN2O3.C17H20BrFN2O2.C17H12BrFN2O2.C16H16BrFN2O5.C15H14BrFN2O2.C14H9BrF4N2O3.C14H9BrFN3O2.C14H10BrFN2O4.C14H12BrFN2O3.C14H12BrFN2O2.C13H10BrFN2O2/c20-12-10-16(21)18(24)17(11-12)23-19(25)22-13-6-8-15(9-7-13)26-14-4-2-1-3-5-14;18-12-4-13(19)15(22)14(5-12)20-16(23)21-17-6-9-1-10(7-17)3-11(2-9)8-17;18-11-8-13(19)16(22)15(9-11)21-17(23)20-14-7-3-5-10-4-1-2-6-12(10)14;1-23-12-6-9(7-13(24-2)15(12)25-3)19-16(22)20-11-5-8(17)4-10(18)14(11)21;1-8-4-3-5-9(2)13(8)19-15(21)18-12-7-10(16)6-11(17)14(12)20;15-7-5-10(16)12(22)11(6-7)21-13(23)20-8-1-3-9(4-2-8)24-14(17,18)19;15-9-5-11(16)13(20)12(6-9)19-14(21)18-10-3-1-8(7-17)2-4-10;15-7-3-9(16)13(19)10(4-7)18-14(20)17-8-1-2-11-12(5-8)22-6-21-11;1-21-10-4-2-3-9(7-10)17-14(20)18-12-6-8(15)5-11(16)13(12)19;1-8-4-2-3-5-11(8)17-14(20)18-12-7-9(15)6-10(16)13(12)19;14-8-6-10(15)12(18)11(7-8)17-13(19)16-9-4-2-1-3-5-9/h1-11,24H,(H2,22,23,25);4-5,9-11,22H,1-3,6-8H2,(H2,20,21,23);1-9,22H,(H2,20,21,23);4-7,21H,1-3H3,(H2,19,20,22);3-7,20H,1-2H3,(H2,18,19,21);1-6,22H,(H2,20,21,23);1-6,20H,(H2,18,19,21);1-5,19H,6H2,(H2,17,18,20);2-7,19H,1H3,(H2,17,18,20);2-7,19H,1H3,(H2,17,18,20);1-7,18H,(H2,16,17,19)
InChIKeyOOOUHUFDXPCCMD-UHFFFAOYSA-N
XLogP48.17
TPSA772.59 Ų
H-Bond Donors33
H-Bond Acceptors31
Rotatable Bonds29
Heavy Atoms245
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004091.99
LogP ≤ 548.17
H-Bond Donors ≤ 533
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 1-(1-adamantyl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(1,3-benzodioxol-5-yl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(4-cyanophenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(4-phenoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-phenylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(1,3-benzodioxol-5-yl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(4-cyanophenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(4-phenoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-phenylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea?
The IUPAC name of 1-(1-adamantyl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(1,3-benzodioxol-5-yl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(4-cyanophenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(4-phenoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-phenylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea (CID 173221608) is 1-(1-adamantyl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(1,3-benzodioxol-5-yl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(4-cyanophenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(4-phenoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-phenylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea.
What is the SMILES notation for 1-(1-adamantyl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(1,3-benzodioxol-5-yl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(4-cyanophenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(4-phenoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-phenylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea?
The canonical SMILES for 1-(1-adamantyl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(1,3-benzodioxol-5-yl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(4-cyanophenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(4-phenoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-phenylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)Nc2cc(Br)cc(F)c2O)cc(OC)c1OC.COc1cccc(NC(=O)Nc2cc(Br)cc(F)c2O)c1.Cc1cccc(C)c1NC(=O)Nc1cc(Br)cc(F)c1O.Cc1ccccc1NC(=O)Nc1cc(Br)cc(F)c1O.N#Cc1ccc(NC(=O)Nc2cc(Br)cc(F)c2O)cc1.O=C(Nc1cc(Br)cc(F)c1O)NC12CC3CC(CC(C3)C1)C2.O=C(Nc1cc(Br)cc(F)c1O)Nc1cccc2ccccc12.O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cc(Br)cc(F)c1O.O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1cc(Br)cc(F)c1O.O=C(Nc1ccc2c(c1)OCO2)Nc1cc(Br)cc(F)c1O.O=C(Nc1ccccc1)Nc1cc(Br)cc(F)c1O.
What is the InChIKey of 1-(1-adamantyl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(1,3-benzodioxol-5-yl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(4-cyanophenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(4-phenoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-phenylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea?
The InChIKey is OOOUHUFDXPCCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrFN2O3.C17H20BrFN2O2.C17H12BrFN2O2.C16H16BrFN2O5.C15H14BrFN2O2.C14H9BrF4N2O3.C14H9BrFN3O2.C14H10BrFN2O4.C14H12BrFN2O3.C14H12BrFN2O2.C13H10BrFN2O2/c20-12-10-16(21)18(24)17(11-12)23-19(25)22-13-6-8-15(9-7-13)26-14-4-2-1-3-5-14;18-12-4-13(19)15(22)14(5-12)20-16(23)21-17-6-9-1-10(7-17)3-11(2-9)8-17;18-11-8-13(19)16(22)15(9-11)21-17(23)20-14-7-3-5-10-4-1-2-6-12(10)14;1-23-12-6-9(7-13(24-2)15(12)25-3)19-16(22)20-11-5-8(17)4-10(18)14(11)21;1-8-4-3-5-9(2)13(8)19-15(21)18-12-7-10(16)6-11(17)14(12)20;15-7-5-10(16)12(22)11(6-7)21-13(23)20-8-1-3-9(4-2-8)24-14(17,18)19;15-9-5-11(16)13(20)12(6-9)19-14(21)18-10-3-1-8(7-17)2-4-10;15-7-3-9(16)13(19)10(4-7)18-14(20)17-8-1-2-11-12(5-8)22-6-21-11;1-21-10-4-2-3-9(7-10)17-14(20)18-12-6-8(15)5-11(16)13(12)19;1-8-4-2-3-5-11(8)17-14(20)18-12-7-9(15)6-10(16)13(12)19;14-8-6-10(15)12(18)11(7-8)17-13(19)16-9-4-2-1-3-5-9/h1-11,24H,(H2,22,23,25);4-5,9-11,22H,1-3,6-8H2,(H2,20,21,23);1-9,22H,(H2,20,21,23);4-7,21H,1-3H3,(H2,19,20,22);3-7,20H,1-2H3,(H2,18,19,21);1-6,22H,(H2,20,21,23);1-6,20H,(H2,18,19,21);1-5,19H,6H2,(H2,17,18,20);2-7,19H,1H3,(H2,17,18,20);2-7,19H,1H3,(H2,17,18,20);1-7,18H,(H2,16,17,19).
What are the key properties of 1-(1-adamantyl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(1,3-benzodioxol-5-yl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(4-cyanophenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(4-phenoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-phenylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea?
1-(1-adamantyl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(1,3-benzodioxol-5-yl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(4-cyanophenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(4-phenoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-phenylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 4091.99 g/mol, XLogP of 48.17, 29 rotatable bonds, 33 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(1,3-benzodioxol-5-yl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(4-cyanophenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(4-phenoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-phenylurea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-[4-(trifluoromethoxy)phenyl]urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 173221608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).