[4-[(3-hydroxynaphthalene-2-carbonyl)diazenyl]anilino] 4-chlorobenzoate

C24H16ClN3O4 — CID 5117471

IUPAC[4-[(3-hydroxynaphthalene-2-carbonyl)diazenyl]anilino] 4-chlorobenzoate
SMILESO=C(ONc1ccc(/N=N/C(=O)c2cc3ccccc3cc2O)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H16ClN3O4/c25-18-7-5-15(6-8-18)24(31)32-28-20-11-9-19(10-12-20)26-27-23(30)21-13-16-3-1-2-4-17(16)14-22(21)29/h1-14,28-29H/b27-26+
InChIKeyDPBQNIMPMIZZMY-CYYJNZCTSA-N
MW445.86 g/mol
LogP6.31
Rot. Bonds5

About [4-[(3-hydroxynaphthalene-2-carbonyl)diazenyl]anilino] 4-chlorobenzoate

[4-[(3-hydroxynaphthalene-2-carbonyl)diazenyl]anilino] 4-chlorobenzoate (PubChem CID 5117471) has the molecular formula C24H16ClN3O4 and a molecular weight of 445.86 g/mol. Its IUPAC name is [4-[(3-hydroxynaphthalene-2-carbonyl)diazenyl]anilino] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-[(3-hydroxynaphthalene-2-carbonyl)diazenyl]anilino] 4-chlorobenzoate
PubChem CID5117471
Molecular FormulaC24H16ClN3O4
Molecular Weight445.86 g/mol
Exact Mass445.08
IUPAC Name[4-[(3-hydroxynaphthalene-2-carbonyl)diazenyl]anilino] 4-chlorobenzoate
SMILESO=C(ONc1ccc(/N=N/C(=O)c2cc3ccccc3cc2O)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H16ClN3O4/c25-18-7-5-15(6-8-18)24(31)32-28-20-11-9-19(10-12-20)26-27-23(30)21-13-16-3-1-2-4-17(16)14-22(21)29/h1-14,28-29H/b27-26+
InChIKeyDPBQNIMPMIZZMY-CYYJNZCTSA-N
XLogP6.31
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.86
LogP ≤ 56.31
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[(2-chlorobenzoyl)diazenyl]anilino] naphthalene-2-carboxylate
CID 5230810
[4-[(4-chlorobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate
CID 5230149
[4-(benzoyldiazenyl)anilino] 4-methylbenzoate
CID 5120906
[4-(benzoyldiazenyl)anilino] 3-methoxybenzoate
CID 5121044
[4-[(2-bromobenzoyl)diazenyl]anilino] 3-methoxybenzoate
CID 4659122
[4-[(4-methylphenyl)sulfonyldiazenyl]anilino] 4-chlorobenzoate
CID 5117277
[4-[(2-methylbenzoyl)diazenyl]anilino] 2-iodobenzoate
CID 5230003
[4-[(2-bromobenzoyl)diazenyl]anilino] 2-iodobenzoate
CID 4659127
[4-bromo-2-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6082005
[4-[(3-nitrobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate
CID 4659595
4-anilinooxycarbonylbenzoic acid
CID 154089254
methyl 4-[3-(3-hydroxynaphthalen-2-yl)-3-oxopropanoyl]benzoate
CID 58209954

Frequently Asked Questions

What is the IUPAC name of [4-[(3-hydroxynaphthalene-2-carbonyl)diazenyl]anilino] 4-chlorobenzoate?
The IUPAC name of [4-[(3-hydroxynaphthalene-2-carbonyl)diazenyl]anilino] 4-chlorobenzoate (CID 5117471) is [4-[(3-hydroxynaphthalene-2-carbonyl)diazenyl]anilino] 4-chlorobenzoate.
What is the SMILES notation for [4-[(3-hydroxynaphthalene-2-carbonyl)diazenyl]anilino] 4-chlorobenzoate?
The canonical SMILES for [4-[(3-hydroxynaphthalene-2-carbonyl)diazenyl]anilino] 4-chlorobenzoate is O=C(ONc1ccc(/N=N/C(=O)c2cc3ccccc3cc2O)cc1)c1ccc(Cl)cc1.
What is the InChIKey of [4-[(3-hydroxynaphthalene-2-carbonyl)diazenyl]anilino] 4-chlorobenzoate?
The InChIKey is DPBQNIMPMIZZMY-CYYJNZCTSA-N. The full InChI is InChI=1S/C24H16ClN3O4/c25-18-7-5-15(6-8-18)24(31)32-28-20-11-9-19(10-12-20)26-27-23(30)21-13-16-3-1-2-4-17(16)14-22(21)29/h1-14,28-29H/b27-26+.
What are the key properties of [4-[(3-hydroxynaphthalene-2-carbonyl)diazenyl]anilino] 4-chlorobenzoate?
[4-[(3-hydroxynaphthalene-2-carbonyl)diazenyl]anilino] 4-chlorobenzoate has a molecular weight of 445.86 g/mol, XLogP of 6.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-hydroxynaphthalene-2-carbonyl)diazenyl]anilino] 4-chlorobenzoate is sourced from PubChem (CID 5117471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).