3-[[3-[(4-benzamidophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-methoxybenzenecarboximidic acid

C39H27ClF3N5O5 — CID 136705063

IUPAC3-[[3-[(4-benzamidophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-methoxybenzenecarboximidic acid
SMILESCOc1ccc(/C(O)=N/c2cc(C(F)(F)F)ccc2Cl)cc1/N=N/c1c(O)c(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)cc2ccccc12
InChIInChI=1S/C39H27ClF3N5O5/c1-53-33-18-11-24(37(51)46-31-21-25(39(41,42)43)12-17-30(31)40)20-32(33)47-48-34-28-10-6-5-9-23(28)19-29(35(34)49)38(52)45-27-15-13-26(14-16-27)44-36(50)22-7-3-2-4-8-22/h2-21,49H,1H3,(H,44,50)(H,45,52)(H,46,51)/b48-47+
InChIKeyPWVSVPMRPDQSJD-QJGAVIKSSA-N
MW738.12 g/mol
LogP10.78
Rot. Bonds9

About 3-[[3-[(4-benzamidophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-methoxybenzenecarboximidic acid

3-[[3-[(4-benzamidophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-methoxybenzenecarboximidic acid (PubChem CID 136705063) has the molecular formula C39H27ClF3N5O5 and a molecular weight of 738.12 g/mol. Its IUPAC name is 3-[[3-[(4-benzamidophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-methoxybenzenecarboximidic acid.

Molecular Properties

Compound Name3-[[3-[(4-benzamidophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-methoxybenzenecarboximidic acid
PubChem CID136705063
Molecular FormulaC39H27ClF3N5O5
Molecular Weight738.12 g/mol
Exact Mass737.17
IUPAC Name3-[[3-[(4-benzamidophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-methoxybenzenecarboximidic acid
SMILESCOc1ccc(/C(O)=N/c2cc(C(F)(F)F)ccc2Cl)cc1/N=N/c1c(O)c(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)cc2ccccc12
InChIInChI=1S/C39H27ClF3N5O5/c1-53-33-18-11-24(37(51)46-31-21-25(39(41,42)43)12-17-30(31)40)20-32(33)47-48-34-28-10-6-5-9-23(28)19-29(35(34)49)38(52)45-27-15-13-26(14-16-27)44-36(50)22-7-3-2-4-8-22/h2-21,49H,1H3,(H,44,50)(H,45,52)(H,46,51)/b48-47+
InChIKeyPWVSVPMRPDQSJD-QJGAVIKSSA-N
XLogP10.78
TPSA144.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.12
LogP ≤ 510.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-N-[3-[3-[[3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]naphthalene-2-carbonyl]amino]phenoxy]phenyl]-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]naphthalene-2-carboxamide
CID 163998747
N-(4-acetamido-2-methylphenyl)-3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]naphthalene-2-carboxamide
CID 137119809
4-[[4-[(3-chloro-2-methylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-N-[4-[[4-[(3-chloro-2-methylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]benzenecarboximidic acid
CID 136849552
3-hydroxy-4-[[2-methoxy-5-(propan-2-ylcarbamoyl)phenyl]diazenyl]-N-(4-nitrophenyl)naphthalene-2-carboxamide
CID 137293437
4-[(4-benzamido-3,5-dimethoxyphenyl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide
CID 177440661
4-[(5-carbamoyl-2-methoxyphenyl)diazenyl]-N-(5-chloro-2-methylphenyl)-3-hydroxynaphthalene-2-carboxamide
CID 3022731
6-chloro-3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
CID 136707947
3-chloro-6-[[3-[(3-chloro-4-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
CID 136855072
4-[(5-carbamoyl-2-methoxyphenyl)diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide
CID 136830288
N-(5-chloro-2-methylphenyl)-3-hydroxy-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboximidic acid
CID 136918743
4-[(5-carbamoyl-2-methoxyphenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid
CID 136706044
3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]-2-N-naphthalen-1-yl-7-N-(2-phenylethyl)naphthalene-2,7-dicarboxamide
CID 135843479

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(4-benzamidophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-methoxybenzenecarboximidic acid?
The IUPAC name of 3-[[3-[(4-benzamidophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-methoxybenzenecarboximidic acid (CID 136705063) is 3-[[3-[(4-benzamidophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-methoxybenzenecarboximidic acid.
What is the SMILES notation for 3-[[3-[(4-benzamidophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-methoxybenzenecarboximidic acid?
The canonical SMILES for 3-[[3-[(4-benzamidophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-methoxybenzenecarboximidic acid is COc1ccc(/C(O)=N/c2cc(C(F)(F)F)ccc2Cl)cc1/N=N/c1c(O)c(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)cc2ccccc12.
What is the InChIKey of 3-[[3-[(4-benzamidophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-methoxybenzenecarboximidic acid?
The InChIKey is PWVSVPMRPDQSJD-QJGAVIKSSA-N. The full InChI is InChI=1S/C39H27ClF3N5O5/c1-53-33-18-11-24(37(51)46-31-21-25(39(41,42)43)12-17-30(31)40)20-32(33)47-48-34-28-10-6-5-9-23(28)19-29(35(34)49)38(52)45-27-15-13-26(14-16-27)44-36(50)22-7-3-2-4-8-22/h2-21,49H,1H3,(H,44,50)(H,45,52)(H,46,51)/b48-47+.
What are the key properties of 3-[[3-[(4-benzamidophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-methoxybenzenecarboximidic acid?
3-[[3-[(4-benzamidophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-methoxybenzenecarboximidic acid has a molecular weight of 738.12 g/mol, XLogP of 10.78, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(4-benzamidophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-methoxybenzenecarboximidic acid is sourced from PubChem (CID 136705063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).