[4-(benzoyldiazenyl)anilino] 3-methoxybenzoate

C21H17N3O4 — CID 5121044

IUPAC[4-(benzoyldiazenyl)anilino] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)ONc2ccc(/N=N/C(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C21H17N3O4/c1-27-19-9-5-8-16(14-19)21(26)28-24-18-12-10-17(11-13-18)22-23-20(25)15-6-3-2-4-7-15/h2-14,24H,1H3/b23-22+
InChIKeyLFZHQDDXFIPRMJ-GHVJWSGMSA-N
MW375.38 g/mol
LogP4.80
Rot. Bonds6

About [4-(benzoyldiazenyl)anilino] 3-methoxybenzoate

[4-(benzoyldiazenyl)anilino] 3-methoxybenzoate (PubChem CID 5121044) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is [4-(benzoyldiazenyl)anilino] 3-methoxybenzoate.

Molecular Properties

Compound Name[4-(benzoyldiazenyl)anilino] 3-methoxybenzoate
PubChem CID5121044
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Name[4-(benzoyldiazenyl)anilino] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)ONc2ccc(/N=N/C(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C21H17N3O4/c1-27-19-9-5-8-16(14-19)21(26)28-24-18-12-10-17(11-13-18)22-23-20(25)15-6-3-2-4-7-15/h2-14,24H,1H3/b23-22+
InChIKeyLFZHQDDXFIPRMJ-GHVJWSGMSA-N
XLogP4.80
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 54.80
H-Bond Donors ≤ 51
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-bromobenzoyl)diazenyl]anilino] 3-methoxybenzoate
CID 4659122
(4-nitrosoanilino) 3-methoxybenzoate
CID 5228983
[4-[(3-chlorobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate
CID 5230468
(2S,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 126383571
(2S,3S)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 126383573
methyl 3-anilinooxybenzoate
CID 54183467
(Z)-3-(3-methoxyanilino)-2-phenylprop-2-enoate
CID 18771371
(E)-3-hydroxy-2-[(4-methoxyphenyl)diazenyl]-1-phenylprop-2-en-1-one
CID 135548536
sodium;(3-methoxyphenyl)-phenylmethanone;hydroxide
CID 18779399
1-methoxy-3-(1-phenylethenyl)benzene
CID 15680509
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 3,5-dimethoxybenzoate
CID 7727333
N-amino-3-methoxy-N'-phenylbenzenecarboximidamide
CID 61363522

Frequently Asked Questions

What is the IUPAC name of [4-(benzoyldiazenyl)anilino] 3-methoxybenzoate?
The IUPAC name of [4-(benzoyldiazenyl)anilino] 3-methoxybenzoate (CID 5121044) is [4-(benzoyldiazenyl)anilino] 3-methoxybenzoate.
What is the SMILES notation for [4-(benzoyldiazenyl)anilino] 3-methoxybenzoate?
The canonical SMILES for [4-(benzoyldiazenyl)anilino] 3-methoxybenzoate is COc1cccc(C(=O)ONc2ccc(/N=N/C(=O)c3ccccc3)cc2)c1.
What is the InChIKey of [4-(benzoyldiazenyl)anilino] 3-methoxybenzoate?
The InChIKey is LFZHQDDXFIPRMJ-GHVJWSGMSA-N. The full InChI is InChI=1S/C21H17N3O4/c1-27-19-9-5-8-16(14-19)21(26)28-24-18-12-10-17(11-13-18)22-23-20(25)15-6-3-2-4-7-15/h2-14,24H,1H3/b23-22+.
What are the key properties of [4-(benzoyldiazenyl)anilino] 3-methoxybenzoate?
[4-(benzoyldiazenyl)anilino] 3-methoxybenzoate has a molecular weight of 375.38 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzoyldiazenyl)anilino] 3-methoxybenzoate is sourced from PubChem (CID 5121044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).