[4-[(3-chlorobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate

C22H18ClN3O5 — CID 5230468

IUPAC[4-[(3-chlorobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)ONc2ccc(/N=N/C(=O)c3cccc(Cl)c3)cc2)cc1OC
InChIInChI=1S/C22H18ClN3O5/c1-29-19-11-6-15(13-20(19)30-2)22(28)31-26-18-9-7-17(8-10-18)24-25-21(27)14-4-3-5-16(23)12-14/h3-13,26H,1-2H3/b25-24+
InChIKeyFOKYKMXWBIGJAT-OCOZRVBESA-N
MW439.86 g/mol
LogP5.47
Rot. Bonds7

About [4-[(3-chlorobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate

[4-[(3-chlorobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate (PubChem CID 5230468) has the molecular formula C22H18ClN3O5 and a molecular weight of 439.86 g/mol. Its IUPAC name is [4-[(3-chlorobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[4-[(3-chlorobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate
PubChem CID5230468
Molecular FormulaC22H18ClN3O5
Molecular Weight439.86 g/mol
Exact Mass439.09
IUPAC Name[4-[(3-chlorobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)ONc2ccc(/N=N/C(=O)c3cccc(Cl)c3)cc2)cc1OC
InChIInChI=1S/C22H18ClN3O5/c1-29-19-11-6-15(13-20(19)30-2)22(28)31-26-18-9-7-17(8-10-18)24-25-21(27)14-4-3-5-16(23)12-14/h3-13,26H,1-2H3/b25-24+
InChIKeyFOKYKMXWBIGJAT-OCOZRVBESA-N
XLogP5.47
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.86
LogP ≤ 55.47
H-Bond Donors ≤ 51
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-chlorobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate
CID 5230149
[4-[(3,5-dihydroxybenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate
CID 5088307
[4-[(2-chlorobenzoyl)diazenyl]anilino] 3-chlorobenzoate
CID 5230644
(4-bromoanilino) 3,4-dimethoxybenzoate
CID 12916142
[4-[(2-bromobenzoyl)diazenyl]anilino] 3-methoxybenzoate
CID 4659122
[4-[(4-nitrobenzoyl)diazenyl]anilino] benzoate
CID 4659249
(4-nitrosoanilino) 3-methoxybenzoate
CID 5228983
[4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 3793766
(Z)-3-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 19421636
N-[1-(3-chlorophenyl)propylideneamino]-3,4-dimethoxybenzamide
CID 4168885
(3-methyl-4-nitroanilino) 3-chlorobenzoate
CID 87876838
(Z)-3-(3-chloroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 98392202

Frequently Asked Questions

What is the IUPAC name of [4-[(3-chlorobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate?
The IUPAC name of [4-[(3-chlorobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate (CID 5230468) is [4-[(3-chlorobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate.
What is the SMILES notation for [4-[(3-chlorobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate?
The canonical SMILES for [4-[(3-chlorobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate is COc1ccc(C(=O)ONc2ccc(/N=N/C(=O)c3cccc(Cl)c3)cc2)cc1OC.
What is the InChIKey of [4-[(3-chlorobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate?
The InChIKey is FOKYKMXWBIGJAT-OCOZRVBESA-N. The full InChI is InChI=1S/C22H18ClN3O5/c1-29-19-11-6-15(13-20(19)30-2)22(28)31-26-18-9-7-17(8-10-18)24-25-21(27)14-4-3-5-16(23)12-14/h3-13,26H,1-2H3/b25-24+.
What are the key properties of [4-[(3-chlorobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate?
[4-[(3-chlorobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate has a molecular weight of 439.86 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-chlorobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate is sourced from PubChem (CID 5230468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).