[4-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate

C24H21N3O5 — CID 51060495

IUPAC[4-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
SMILESCOc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2)ccc1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C24H21N3O5/c1-16-8-11-18(12-9-16)24(30)32-20-13-10-17(14-21(20)31-2)15-25-27-23(29)22(28)26-19-6-4-3-5-7-19/h3-15H,1-2H3,(H,26,28)(H,27,29)/b25-15+
InChIKeyXPXOUULNKMZEIU-MFKUBSTISA-N
MW431.45 g/mol
LogP3.31
Rot. Bonds6

About [4-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate

[4-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate (PubChem CID 51060495) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is [4-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
PubChem CID51060495
Molecular FormulaC24H21N3O5
Molecular Weight431.45 g/mol
Exact Mass431.15
IUPAC Name[4-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
SMILESCOc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2)ccc1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C24H21N3O5/c1-16-8-11-18(12-9-16)24(30)32-20-13-10-17(14-21(20)31-2)15-25-27-23(29)22(28)26-19-6-4-3-5-7-19/h3-15H,1-2H3,(H,26,28)(H,27,29)/b25-15+
InChIKeyXPXOUULNKMZEIU-MFKUBSTISA-N
XLogP3.31
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[4-[[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 4225324
[4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 3871529
[4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 126226042
[2-methoxy-4-[[(4-methylphenyl)hydrazinylidene]methyl]phenyl] benzoate
CID 110840980
[2-methoxy-4-[[[2-oxo-2-[2-(phenylcarbamoyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 4249535
[2-methoxy-4-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6310638
[2-methoxy-4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 19659419
[2-methoxy-4-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3731815
[4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
CID 4079125
[4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 50870157
[2-methoxy-4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 1002031
[2-methoxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 4248850

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate?
The IUPAC name of [4-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate (CID 51060495) is [4-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate?
The canonical SMILES for [4-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate is COc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2)ccc1OC(=O)c1ccc(C)cc1.
What is the InChIKey of [4-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate?
The InChIKey is XPXOUULNKMZEIU-MFKUBSTISA-N. The full InChI is InChI=1S/C24H21N3O5/c1-16-8-11-18(12-9-16)24(30)32-20-13-10-17(14-21(20)31-2)15-25-27-23(29)22(28)26-19-6-4-3-5-7-19/h3-15H,1-2H3,(H,26,28)(H,27,29)/b25-15+.
What are the key properties of [4-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate?
[4-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate has a molecular weight of 431.45 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate is sourced from PubChem (CID 51060495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).