1-(1,3-benzodioxol-5-yl)-3-(3,5-dibromo-4-hydroxyphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea

C90H76Br12N12O18 — CID 173204498

IUPAC1-(1,3-benzodioxol-5-yl)-3-(3,5-dibromo-4-hydroxyphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)Nc2cc(Br)c(O)c(Br)c2)cc(OC)c1OC.COc1cccc(NC(=O)Nc2cc(Br)c(O)c(Br)c2)c1.Cc1cccc(C)c1NC(=O)Nc1cc(Br)c(O)c(Br)c1.Cc1ccccc1NC(=O)Nc1cc(Br)c(O)c(Br)c1.O=C(Nc1cc(Br)c(O)c(Br)c1)Nc1ccc2c(c1)OCO2.O=C(Nc1cc(Br)c(O)c(Br)c1)Nc1cccc2ccccc12
InChIInChI=1S/C17H12Br2N2O2.C16H16Br2N2O5.C15H14Br2N2O2.C14H10Br2N2O4.C14H12Br2N2O3.C14H12Br2N2O2/c18-13-8-11(9-14(19)16(13)22)20-17(23)21-15-7-3-5-10-4-1-2-6-12(10)15;1-23-12-6-9(7-13(24-2)15(12)25-3)20-16(22)19-8-4-10(17)14(21)11(18)5-8;1-8-4-3-5-9(2)13(8)19-15(21)18-10-6-11(16)14(20)12(17)7-10;15-9-3-8(4-10(16)13(9)19)18-14(20)17-7-1-2-11-12(5-7)22-6-21-11;1-21-10-4-2-3-8(5-10)17-14(20)18-9-6-11(15)13(19)12(16)7-9;1-8-4-2-3-5-12(8)18-14(20)17-9-6-10(15)13(19)11(16)7-9/h1-9,22H,(H2,20,21,23);4-7,21H,1-3H3,(H2,19,20,22);3-7,20H,1-2H3,(H2,18,19,21);1-5,19H,6H2,(H2,17,18,20);2-7,19H,1H3,(H2,17,18,20);2-7,19H,1H3,(H2,17,18,20)
InChIKeyVLITWWQAIJHECC-UHFFFAOYSA-N
MW2572.51 g/mol
LogP29.21
Rot. Bonds16

About 1-(1,3-benzodioxol-5-yl)-3-(3,5-dibromo-4-hydroxyphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea

1-(1,3-benzodioxol-5-yl)-3-(3,5-dibromo-4-hydroxyphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 173204498) has the molecular formula C90H76Br12N12O18 and a molecular weight of 2572.51 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(3,5-dibromo-4-hydroxyphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(3,5-dibromo-4-hydroxyphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea
PubChem CID173204498
Molecular FormulaC90H76Br12N12O18
Molecular Weight2572.51 g/mol
Exact Mass2559.56
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(3,5-dibromo-4-hydroxyphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)Nc2cc(Br)c(O)c(Br)c2)cc(OC)c1OC.COc1cccc(NC(=O)Nc2cc(Br)c(O)c(Br)c2)c1.Cc1cccc(C)c1NC(=O)Nc1cc(Br)c(O)c(Br)c1.Cc1ccccc1NC(=O)Nc1cc(Br)c(O)c(Br)c1.O=C(Nc1cc(Br)c(O)c(Br)c1)Nc1ccc2c(c1)OCO2.O=C(Nc1cc(Br)c(O)c(Br)c1)Nc1cccc2ccccc12
InChIInChI=1S/C17H12Br2N2O2.C16H16Br2N2O5.C15H14Br2N2O2.C14H10Br2N2O4.C14H12Br2N2O3.C14H12Br2N2O2/c18-13-8-11(9-14(19)16(13)22)20-17(23)21-15-7-3-5-10-4-1-2-6-12(10)15;1-23-12-6-9(7-13(24-2)15(12)25-3)20-16(22)19-8-4-10(17)14(21)11(18)5-8;1-8-4-3-5-9(2)13(8)19-15(21)18-10-6-11(16)14(20)12(17)7-10;15-9-3-8(4-10(16)13(9)19)18-14(20)17-7-1-2-11-12(5-7)22-6-21-11;1-21-10-4-2-3-8(5-10)17-14(20)18-9-6-11(15)13(19)12(16)7-9;1-8-4-2-3-5-12(8)18-14(20)17-9-6-10(15)13(19)11(16)7-9/h1-9,22H,(H2,20,21,23);4-7,21H,1-3H3,(H2,19,20,22);3-7,20H,1-2H3,(H2,18,19,21);1-5,19H,6H2,(H2,17,18,20);2-7,19H,1H3,(H2,17,18,20);2-7,19H,1H3,(H2,17,18,20)
InChIKeyVLITWWQAIJHECC-UHFFFAOYSA-N
XLogP29.21
TPSA423.54 Ų
H-Bond Donors18
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002572.51
LogP ≤ 529.21
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 1-(1,3-benzodioxol-5-yl)-3-(3,5-dibromo-4-hydroxyphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(3,5-dibromo-4-hydroxyphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(3,5-dibromo-4-hydroxyphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea (CID 173204498) is 1-(1,3-benzodioxol-5-yl)-3-(3,5-dibromo-4-hydroxyphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(3,5-dibromo-4-hydroxyphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(3,5-dibromo-4-hydroxyphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)Nc2cc(Br)c(O)c(Br)c2)cc(OC)c1OC.COc1cccc(NC(=O)Nc2cc(Br)c(O)c(Br)c2)c1.Cc1cccc(C)c1NC(=O)Nc1cc(Br)c(O)c(Br)c1.Cc1ccccc1NC(=O)Nc1cc(Br)c(O)c(Br)c1.O=C(Nc1cc(Br)c(O)c(Br)c1)Nc1ccc2c(c1)OCO2.O=C(Nc1cc(Br)c(O)c(Br)c1)Nc1cccc2ccccc12.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(3,5-dibromo-4-hydroxyphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea?
The InChIKey is VLITWWQAIJHECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Br2N2O2.C16H16Br2N2O5.C15H14Br2N2O2.C14H10Br2N2O4.C14H12Br2N2O3.C14H12Br2N2O2/c18-13-8-11(9-14(19)16(13)22)20-17(23)21-15-7-3-5-10-4-1-2-6-12(10)15;1-23-12-6-9(7-13(24-2)15(12)25-3)20-16(22)19-8-4-10(17)14(21)11(18)5-8;1-8-4-3-5-9(2)13(8)19-15(21)18-10-6-11(16)14(20)12(17)7-10;15-9-3-8(4-10(16)13(9)19)18-14(20)17-7-1-2-11-12(5-7)22-6-21-11;1-21-10-4-2-3-8(5-10)17-14(20)18-9-6-11(15)13(19)12(16)7-9;1-8-4-2-3-5-12(8)18-14(20)17-9-6-10(15)13(19)11(16)7-9/h1-9,22H,(H2,20,21,23);4-7,21H,1-3H3,(H2,19,20,22);3-7,20H,1-2H3,(H2,18,19,21);1-5,19H,6H2,(H2,17,18,20);2-7,19H,1H3,(H2,17,18,20);2-7,19H,1H3,(H2,17,18,20).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(3,5-dibromo-4-hydroxyphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea?
1-(1,3-benzodioxol-5-yl)-3-(3,5-dibromo-4-hydroxyphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 2572.51 g/mol, XLogP of 29.21, 16 rotatable bonds, 18 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(3,5-dibromo-4-hydroxyphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(3,5-dibromo-4-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(3,5-dibromo-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 173204498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).