N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxy-7-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2-carboxamide

C27H21ClF3N3O4 — CID 135843549

IUPACN-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxy-7-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2-carboxamide
SMILESCOc1cc(OC)c(NC(=O)c2cc3cc(C)ccc3c(/N=N/c3ccccc3C(F)(F)F)c2O)cc1Cl
InChIInChI=1S/C27H21ClF3N3O4/c1-14-8-9-16-15(10-14)11-17(26(36)32-21-12-19(28)22(37-2)13-23(21)38-3)25(35)24(16)34-33-20-7-5-4-6-18(20)27(29,30)31/h4-13,35H,1-3H3,(H,32,36)/b34-33+
InChIKeyIWCDINZOVTZKOJ-JEIPZWNWSA-N
MW543.93 g/mol
LogP8.21
Rot. Bonds6

About N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxy-7-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2-carboxamide

N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxy-7-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2-carboxamide (PubChem CID 135843549) has the molecular formula C27H21ClF3N3O4 and a molecular weight of 543.93 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxy-7-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxy-7-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2-carboxamide
PubChem CID135843549
Molecular FormulaC27H21ClF3N3O4
Molecular Weight543.93 g/mol
Exact Mass543.12
IUPAC NameN-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxy-7-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2-carboxamide
SMILESCOc1cc(OC)c(NC(=O)c2cc3cc(C)ccc3c(/N=N/c3ccccc3C(F)(F)F)c2O)cc1Cl
InChIInChI=1S/C27H21ClF3N3O4/c1-14-8-9-16-15(10-14)11-17(26(36)32-21-12-19(28)22(37-2)13-23(21)38-3)25(35)24(16)34-33-20-7-5-4-6-18(20)27(29,30)31/h4-13,35H,1-3H3,(H,32,36)/b34-33+
InChIKeyIWCDINZOVTZKOJ-JEIPZWNWSA-N
XLogP8.21
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.93
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxy-5-methylphenyl)-2-(trifluoromethyl)benzamide
CID 7778212
N-(5-chloro-2,4-dimethoxyphenyl)-2,4-dimethylbenzamide
CID 925288
N-(5-chloro-2,4-dimethoxyphenyl)-2-hydroxybenzamide
CID 772092
3-chloro-5-[[3-[(4-chloro-2-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid
CID 136855163
N-(5-chloro-2,4-dimethoxyphenyl)naphthalene-1-carboxamide
CID 823910
N-(5-chloro-2,4-dimethoxyphenyl)-2-fluorobenzamide
CID 836294
4-[[5-(anilinooxymethyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-7-methyl-N-(2-methylquinolin-4-yl)naphthalene-2-carboxamide
CID 135843504
5-chloro-3-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
CID 136707852
N-(5-chloro-2,4-dimethoxyphenyl)benzamide
CID 835257
4-[(5-carbamoyl-2-methoxyphenyl)diazenyl]-N-(5-chloro-2-methylphenyl)-3-hydroxynaphthalene-2-carboxamide
CID 3022731
sodium 3-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]naphthalen-2-olate
CID 23668732
2-chloro-3-[[3-[(2-chloro-3-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-methylbenzenesulfonic acid
CID 136854917

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxy-7-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2-carboxamide?
The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxy-7-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2-carboxamide (CID 135843549) is N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxy-7-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxy-7-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2-carboxamide?
The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxy-7-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2-carboxamide is COc1cc(OC)c(NC(=O)c2cc3cc(C)ccc3c(/N=N/c3ccccc3C(F)(F)F)c2O)cc1Cl.
What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxy-7-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2-carboxamide?
The InChIKey is IWCDINZOVTZKOJ-JEIPZWNWSA-N. The full InChI is InChI=1S/C27H21ClF3N3O4/c1-14-8-9-16-15(10-14)11-17(26(36)32-21-12-19(28)22(37-2)13-23(21)38-3)25(35)24(16)34-33-20-7-5-4-6-18(20)27(29,30)31/h4-13,35H,1-3H3,(H,32,36)/b34-33+.
What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxy-7-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2-carboxamide?
N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxy-7-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2-carboxamide has a molecular weight of 543.93 g/mol, XLogP of 8.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxy-7-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 135843549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).