[2-methoxy-4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate

C25H23N3O7 — CID 19659419

IUPAC[2-methoxy-4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
SMILESCOc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3cccc(OC)c3)c(OC)c2)cc1
InChIInChI=1S/C25H23N3O7/c1-32-19-10-8-18(9-11-19)27-23(29)24(30)28-26-15-16-7-12-21(22(13-16)34-3)35-25(31)17-5-4-6-20(14-17)33-2/h4-15H,1-3H3,(H,27,29)(H,28,30)/b26-15+
InChIKeyOHHKLPADUHXMLD-CVKSISIWSA-N
MW477.47 g/mol
LogP3.02
Rot. Bonds8

About [2-methoxy-4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate

[2-methoxy-4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate (PubChem CID 19659419) has the molecular formula C25H23N3O7 and a molecular weight of 477.47 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
PubChem CID19659419
Molecular FormulaC25H23N3O7
Molecular Weight477.47 g/mol
Exact Mass477.15
IUPAC Name[2-methoxy-4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
SMILESCOc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3cccc(OC)c3)c(OC)c2)cc1
InChIInChI=1S/C25H23N3O7/c1-32-19-10-8-18(9-11-19)27-23(29)24(30)28-26-15-16-7-12-21(22(13-16)34-3)35-25(31)17-5-4-6-20(14-17)33-2/h4-15H,1-3H3,(H,27,29)(H,28,30)/b26-15+
InChIKeyOHHKLPADUHXMLD-CVKSISIWSA-N
XLogP3.02
TPSA124.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 4694693
[4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 4143597
[4-[[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 4225324
[2-methoxy-4-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126231109
[4-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 51060495
[4-[[[2-(3,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 4106194
[2-methoxy-4-[[[2-oxo-2-[2-(phenylcarbamoyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 4249535
[4-[[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 5236597
[4-[(E)-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate
CID 19661767
[4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 3871529
[4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 6117404
[4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
CID 4079125

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate?
The IUPAC name of [2-methoxy-4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate (CID 19659419) is [2-methoxy-4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate.
What is the SMILES notation for [2-methoxy-4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate?
The canonical SMILES for [2-methoxy-4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate is COc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3cccc(OC)c3)c(OC)c2)cc1.
What is the InChIKey of [2-methoxy-4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate?
The InChIKey is OHHKLPADUHXMLD-CVKSISIWSA-N. The full InChI is InChI=1S/C25H23N3O7/c1-32-19-10-8-18(9-11-19)27-23(29)24(30)28-26-15-16-7-12-21(22(13-16)34-3)35-25(31)17-5-4-6-20(14-17)33-2/h4-15H,1-3H3,(H,27,29)(H,28,30)/b26-15+.
What are the key properties of [2-methoxy-4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate?
[2-methoxy-4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate has a molecular weight of 477.47 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate is sourced from PubChem (CID 19659419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).