[2-methoxy-4-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate

C31H26N4O6 — CID 6310638

IUPAC[2-methoxy-4-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESCOc1cc(/C=N\NC(=O)C(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C31H26N4O6/c1-20-9-8-12-23(17-20)33-28(36)24-13-6-7-14-25(24)34-29(37)30(38)35-32-19-21-15-16-26(27(18-21)40-2)41-31(39)22-10-4-3-5-11-22/h3-19H,1-2H3,(H,33,36)(H,34,37)(H,35,38)/b32-19-
InChIKeyLICYTILOPUZFGH-MZFJOGFUSA-N
MW550.57 g/mol
LogP4.56
Rot. Bonds8

About [2-methoxy-4-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate

[2-methoxy-4-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 6310638) has the molecular formula C31H26N4O6 and a molecular weight of 550.57 g/mol. Its IUPAC name is [2-methoxy-4-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate
PubChem CID6310638
Molecular FormulaC31H26N4O6
Molecular Weight550.57 g/mol
Exact Mass550.19
IUPAC Name[2-methoxy-4-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESCOc1cc(/C=N\NC(=O)C(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C31H26N4O6/c1-20-9-8-12-23(17-20)33-28(36)24-13-6-7-14-25(24)34-29(37)30(38)35-32-19-21-15-16-26(27(18-21)40-2)41-31(39)22-10-4-3-5-11-22/h3-19H,1-2H3,(H,33,36)(H,34,37)(H,35,38)/b32-19-
InChIKeyLICYTILOPUZFGH-MZFJOGFUSA-N
XLogP4.56
TPSA135.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.57
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

[2-methoxy-4-[[[2-oxo-2-[2-(phenylcarbamoyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 4249535
N'-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-N-[2-(phenylcarbamoyl)phenyl]oxamide
CID 92844365
N'-(benzylideneamino)-N-[2-[(3-methylphenyl)carbamoyl]phenyl]oxamide
CID 5060623
[4-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 51060495
N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[2-[(3-methylphenyl)carbamoyl]phenyl]oxamide
CID 4201940
[4-[[[2-[2-[(4-bromophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 4610655
[4-[[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 4225324
[4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 126226042
[4-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 6141807
methyl 4-[(Z)-[[2-oxo-2-[2-(phenylcarbamoyl)anilino]acetyl]hydrazinylidene]methyl]benzoate
CID 92844354
[4-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 126225553
[4-[[[3-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate
CID 126228069

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [2-methoxy-4-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate (CID 6310638) is [2-methoxy-4-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [2-methoxy-4-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [2-methoxy-4-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate is COc1cc(/C=N\NC(=O)C(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)ccc1OC(=O)c1ccccc1.
What is the InChIKey of [2-methoxy-4-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is LICYTILOPUZFGH-MZFJOGFUSA-N. The full InChI is InChI=1S/C31H26N4O6/c1-20-9-8-12-23(17-20)33-28(36)24-13-6-7-14-25(24)34-29(37)30(38)35-32-19-21-15-16-26(27(18-21)40-2)41-31(39)22-10-4-3-5-11-22/h3-19H,1-2H3,(H,33,36)(H,34,37)(H,35,38)/b32-19-.
What are the key properties of [2-methoxy-4-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate?
[2-methoxy-4-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 550.57 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 6310638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).