1-ethyl-3-(4-hydroxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione;1-ethyl-3-(4-methoxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione;1-ethyl-3-(4-methoxyphenyl)-7-(trifluoromethyl)-5H-1-benzazepine-2,4-dione;1-N-ethyl-4-(trifluoromethyl)benzene-1,2-diamine;3-(4-methoxyphenyl)pentane-2,4-dione;1-(4-methoxyphenyl)propan-2-one

C100H95F12N7O14 — CID 160559092

IUPAC1-ethyl-3-(4-hydroxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione;1-ethyl-3-(4-methoxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione;1-ethyl-3-(4-methoxyphenyl)-7-(trifluoromethyl)-5H-1-benzazepine-2,4-dione;1-N-ethyl-4-(trifluoromethyl)benzene-1,2-diamine;3-(4-methoxyphenyl)pentane-2,4-dione;1-(4-methoxyphenyl)propan-2-one
SMILESCCN1C(=O)C(c2ccc(O)cc2)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21.CCN1C(=O)C(c2ccc(OC)cc2)C(=O)Cc2cc(C(F)(F)F)ccc21.CCN1C(=O)C(c2ccc(OC)cc2)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21.CCNc1ccc(C(F)(F)F)cc1N.COc1ccc(C(C(C)=O)C(C)=O)cc1.COc1ccc(CC(C)=O)cc1
InChIInChI=1S/C25H21F3N2O3.C24H19F3N2O3.C20H18F3NO3.C12H14O3.C10H12O2.C9H11F3N2/c1-3-29-20-14-11-17(25(26,27)28)15-21(20)30(18-7-5-4-6-8-18)24(32)22(23(29)31)16-9-12-19(33-2)13-10-16;1-2-28-19-13-10-16(24(25,26)27)14-20(19)29(17-6-4-3-5-7-17)23(32)21(22(28)31)15-8-11-18(30)12-9-15;1-3-24-16-9-6-14(20(21,22)23)10-13(16)11-17(25)18(19(24)26)12-4-7-15(27-2)8-5-12;1-8(13)12(9(2)14)10-4-6-11(15-3)7-5-10;1-8(11)7-9-3-5-10(12-2)6-4-9;1-2-14-8-4-3-6(5-7(8)13)9(10,11)12/h4-15,22H,3H2,1-2H3;3-14,21,30H,2H2,1H3;4-10,18H,3,11H2,1-2H3;4-7,12H,1-3H3;3-6H,7H2,1-2H3;3-5,14H,2,13H2,1H3
InChIKeyQZBMXJJSTZXSPZ-UHFFFAOYSA-N
MW1846.87 g/mol
LogP21.23
Rot. Bonds19

About 1-ethyl-3-(4-hydroxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione;1-ethyl-3-(4-methoxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione;1-ethyl-3-(4-methoxyphenyl)-7-(trifluoromethyl)-5H-1-benzazepine-2,4-dione;1-N-ethyl-4-(trifluoromethyl)benzene-1,2-diamine;3-(4-methoxyphenyl)pentane-2,4-dione;1-(4-methoxyphenyl)propan-2-one

1-ethyl-3-(4-hydroxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione;1-ethyl-3-(4-methoxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione;1-ethyl-3-(4-methoxyphenyl)-7-(trifluoromethyl)-5H-1-benzazepine-2,4-dione;1-N-ethyl-4-(trifluoromethyl)benzene-1,2-diamine;3-(4-methoxyphenyl)pentane-2,4-dione;1-(4-methoxyphenyl)propan-2-one (PubChem CID 160559092) has the molecular formula C100H95F12N7O14 and a molecular weight of 1846.87 g/mol. Its IUPAC name is 1-ethyl-3-(4-hydroxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione;1-ethyl-3-(4-methoxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione;1-ethyl-3-(4-methoxyphenyl)-7-(trifluoromethyl)-5H-1-benzazepine-2,4-dione;1-N-ethyl-4-(trifluoromethyl)benzene-1,2-diamine;3-(4-methoxyphenyl)pentane-2,4-dione;1-(4-methoxyphenyl)propan-2-one.

Molecular Properties

Compound Name1-ethyl-3-(4-hydroxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione;1-ethyl-3-(4-methoxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione;1-ethyl-3-(4-methoxyphenyl)-7-(trifluoromethyl)-5H-1-benzazepine-2,4-dione;1-N-ethyl-4-(trifluoromethyl)benzene-1,2-diamine;3-(4-methoxyphenyl)pentane-2,4-dione;1-(4-methoxyphenyl)propan-2-one
PubChem CID160559092
Molecular FormulaC100H95F12N7O14
Molecular Weight1846.87 g/mol
Exact Mass1845.67
IUPAC Name1-ethyl-3-(4-hydroxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione;1-ethyl-3-(4-methoxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione;1-ethyl-3-(4-methoxyphenyl)-7-(trifluoromethyl)-5H-1-benzazepine-2,4-dione;1-N-ethyl-4-(trifluoromethyl)benzene-1,2-diamine;3-(4-methoxyphenyl)pentane-2,4-dione;1-(4-methoxyphenyl)propan-2-one
SMILESCCN1C(=O)C(c2ccc(O)cc2)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21.CCN1C(=O)C(c2ccc(OC)cc2)C(=O)Cc2cc(C(F)(F)F)ccc21.CCN1C(=O)C(c2ccc(OC)cc2)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21.CCNc1ccc(C(F)(F)F)cc1N.COc1ccc(C(C(C)=O)C(C)=O)cc1.COc1ccc(CC(C)=O)cc1
InChIInChI=1S/C25H21F3N2O3.C24H19F3N2O3.C20H18F3NO3.C12H14O3.C10H12O2.C9H11F3N2/c1-3-29-20-14-11-17(25(26,27)28)15-21(20)30(18-7-5-4-6-8-18)24(32)22(23(29)31)16-9-12-19(33-2)13-10-16;1-2-28-19-13-10-16(24(25,26)27)14-20(19)29(17-6-4-3-5-7-17)23(32)21(22(28)31)15-8-11-18(30)12-9-15;1-3-24-16-9-6-14(20(21,22)23)10-13(16)11-17(25)18(19(24)26)12-4-7-15(27-2)8-5-12;1-8(13)12(9(2)14)10-4-6-11(15-3)7-5-10;1-8(11)7-9-3-5-10(12-2)6-4-9;1-2-14-8-4-3-6(5-7(8)13)9(10,11)12/h4-15,22H,3H2,1-2H3;3-14,21,30H,2H2,1H3;4-10,18H,3,11H2,1-2H3;4-7,12H,1-3H3;3-6H,7H2,1-2H3;3-5,14H,2,13H2,1H3
InChIKeyQZBMXJJSTZXSPZ-UHFFFAOYSA-N
XLogP21.23
TPSA265.03 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001846.87
LogP ≤ 521.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-ethyl-3-(4-hydroxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione;1-ethyl-3-(4-methoxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione;1-ethyl-3-(4-methoxyphenyl)-7-(trifluoromethyl)-5H-1-benzazepine-2,4-dione;1-N-ethyl-4-(trifluoromethyl)benzene-1,2-diamine;3-(4-methoxyphenyl)pentane-2,4-dione;1-(4-methoxyphenyl)propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-hydroxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione;1-ethyl-3-(4-methoxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione;1-ethyl-3-(4-methoxyphenyl)-7-(trifluoromethyl)-5H-1-benzazepine-2,4-dione;1-N-ethyl-4-(trifluoromethyl)benzene-1,2-diamine;3-(4-methoxyphenyl)pentane-2,4-dione;1-(4-methoxyphenyl)propan-2-one?
The IUPAC name of 1-ethyl-3-(4-hydroxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione;1-ethyl-3-(4-methoxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione;1-ethyl-3-(4-methoxyphenyl)-7-(trifluoromethyl)-5H-1-benzazepine-2,4-dione;1-N-ethyl-4-(trifluoromethyl)benzene-1,2-diamine;3-(4-methoxyphenyl)pentane-2,4-dione;1-(4-methoxyphenyl)propan-2-one (CID 160559092) is 1-ethyl-3-(4-hydroxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione;1-ethyl-3-(4-methoxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione;1-ethyl-3-(4-methoxyphenyl)-7-(trifluoromethyl)-5H-1-benzazepine-2,4-dione;1-N-ethyl-4-(trifluoromethyl)benzene-1,2-diamine;3-(4-methoxyphenyl)pentane-2,4-dione;1-(4-methoxyphenyl)propan-2-one.
What is the SMILES notation for 1-ethyl-3-(4-hydroxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione;1-ethyl-3-(4-methoxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione;1-ethyl-3-(4-methoxyphenyl)-7-(trifluoromethyl)-5H-1-benzazepine-2,4-dione;1-N-ethyl-4-(trifluoromethyl)benzene-1,2-diamine;3-(4-methoxyphenyl)pentane-2,4-dione;1-(4-methoxyphenyl)propan-2-one?
The canonical SMILES for 1-ethyl-3-(4-hydroxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione;1-ethyl-3-(4-methoxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione;1-ethyl-3-(4-methoxyphenyl)-7-(trifluoromethyl)-5H-1-benzazepine-2,4-dione;1-N-ethyl-4-(trifluoromethyl)benzene-1,2-diamine;3-(4-methoxyphenyl)pentane-2,4-dione;1-(4-methoxyphenyl)propan-2-one is CCN1C(=O)C(c2ccc(O)cc2)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21.CCN1C(=O)C(c2ccc(OC)cc2)C(=O)Cc2cc(C(F)(F)F)ccc21.CCN1C(=O)C(c2ccc(OC)cc2)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21.CCNc1ccc(C(F)(F)F)cc1N.COc1ccc(C(C(C)=O)C(C)=O)cc1.COc1ccc(CC(C)=O)cc1.
What is the InChIKey of 1-ethyl-3-(4-hydroxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione;1-ethyl-3-(4-methoxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione;1-ethyl-3-(4-methoxyphenyl)-7-(trifluoromethyl)-5H-1-benzazepine-2,4-dione;1-N-ethyl-4-(trifluoromethyl)benzene-1,2-diamine;3-(4-methoxyphenyl)pentane-2,4-dione;1-(4-methoxyphenyl)propan-2-one?
The InChIKey is QZBMXJJSTZXSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O3.C24H19F3N2O3.C20H18F3NO3.C12H14O3.C10H12O2.C9H11F3N2/c1-3-29-20-14-11-17(25(26,27)28)15-21(20)30(18-7-5-4-6-8-18)24(32)22(23(29)31)16-9-12-19(33-2)13-10-16;1-2-28-19-13-10-16(24(25,26)27)14-20(19)29(17-6-4-3-5-7-17)23(32)21(22(28)31)15-8-11-18(30)12-9-15;1-3-24-16-9-6-14(20(21,22)23)10-13(16)11-17(25)18(19(24)26)12-4-7-15(27-2)8-5-12;1-8(13)12(9(2)14)10-4-6-11(15-3)7-5-10;1-8(11)7-9-3-5-10(12-2)6-4-9;1-2-14-8-4-3-6(5-7(8)13)9(10,11)12/h4-15,22H,3H2,1-2H3;3-14,21,30H,2H2,1H3;4-10,18H,3,11H2,1-2H3;4-7,12H,1-3H3;3-6H,7H2,1-2H3;3-5,14H,2,13H2,1H3.
What are the key properties of 1-ethyl-3-(4-hydroxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione;1-ethyl-3-(4-methoxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione;1-ethyl-3-(4-methoxyphenyl)-7-(trifluoromethyl)-5H-1-benzazepine-2,4-dione;1-N-ethyl-4-(trifluoromethyl)benzene-1,2-diamine;3-(4-methoxyphenyl)pentane-2,4-dione;1-(4-methoxyphenyl)propan-2-one?
1-ethyl-3-(4-hydroxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione;1-ethyl-3-(4-methoxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione;1-ethyl-3-(4-methoxyphenyl)-7-(trifluoromethyl)-5H-1-benzazepine-2,4-dione;1-N-ethyl-4-(trifluoromethyl)benzene-1,2-diamine;3-(4-methoxyphenyl)pentane-2,4-dione;1-(4-methoxyphenyl)propan-2-one has a molecular weight of 1846.87 g/mol, XLogP of 21.23, 19 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-hydroxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione;1-ethyl-3-(4-methoxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione;1-ethyl-3-(4-methoxyphenyl)-7-(trifluoromethyl)-5H-1-benzazepine-2,4-dione;1-N-ethyl-4-(trifluoromethyl)benzene-1,2-diamine;3-(4-methoxyphenyl)pentane-2,4-dione;1-(4-methoxyphenyl)propan-2-one is sourced from PubChem (CID 160559092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).