[4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate

C29H22N4O7 — CID 126230578

IUPAC[4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
SMILESCOc1cc(C=NNC(=O)c2cccc(NC(=O)c3ccccc3)c2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H22N4O7/c1-39-26-16-19(10-15-25(26)40-29(36)21-11-13-24(14-12-21)33(37)38)18-30-32-28(35)22-8-5-9-23(17-22)31-27(34)20-6-3-2-4-7-20/h2-18H,1H3,(H,31,34)(H,32,35)
InChIKeyJSQWTFCMSJBGFY-UHFFFAOYSA-N
MW538.52 g/mol
LogP4.84
Rot. Bonds9

About [4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate

[4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate (PubChem CID 126230578) has the molecular formula C29H22N4O7 and a molecular weight of 538.52 g/mol. Its IUPAC name is [4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
PubChem CID126230578
Molecular FormulaC29H22N4O7
Molecular Weight538.52 g/mol
Exact Mass538.15
IUPAC Name[4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
SMILESCOc1cc(C=NNC(=O)c2cccc(NC(=O)c3ccccc3)c2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H22N4O7/c1-39-26-16-19(10-15-25(26)40-29(36)21-11-13-24(14-12-21)33(37)38)18-30-32-28(35)22-8-5-9-23(17-22)31-27(34)20-6-3-2-4-7-20/h2-18H,1H3,(H,31,34)(H,32,35)
InChIKeyJSQWTFCMSJBGFY-UHFFFAOYSA-N
XLogP4.84
TPSA149.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.52
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 126228073
[4-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 126231345
[4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 126226042
[4-[[[3-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 126233458
[2-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 5146529
[2-methoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 126231895
[4-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
CID 126232530
[2-methoxy-4-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126231109
[2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126228407
[2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126231372
[2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-bromophenyl] 4-nitrobenzoate
CID 126225727
N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 771719

Frequently Asked Questions

What is the IUPAC name of [4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate?
The IUPAC name of [4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate (CID 126230578) is [4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate.
What is the SMILES notation for [4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate?
The canonical SMILES for [4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate is COc1cc(C=NNC(=O)c2cccc(NC(=O)c3ccccc3)c2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate?
The InChIKey is JSQWTFCMSJBGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O7/c1-39-26-16-19(10-15-25(26)40-29(36)21-11-13-24(14-12-21)33(37)38)18-30-32-28(35)22-8-5-9-23(17-22)31-27(34)20-6-3-2-4-7-20/h2-18H,1H3,(H,31,34)(H,32,35).
What are the key properties of [4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate?
[4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate has a molecular weight of 538.52 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate is sourced from PubChem (CID 126230578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).