[4-[[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate

C33H28N4O6 — CID 4094463

IUPAC[4-[[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
SMILESCCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)NN=Cc2ccc(OC(=O)C=Cc3ccccc3)cc2)cc1
InChIInChI=1S/C33H28N4O6/c1-2-42-26-19-15-25(16-20-26)35-31(39)28-10-6-7-11-29(28)36-32(40)33(41)37-34-22-24-12-17-27(18-13-24)43-30(38)21-14-23-8-4-3-5-9-23/h3-22H,2H2,1H3,(H,35,39)(H,36,40)(H,37,41)
InChIKeyOOWBCFXGECVIGF-UHFFFAOYSA-N
MW576.61 g/mol
LogP5.05
Rot. Bonds10

About [4-[[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate

[4-[[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate (PubChem CID 4094463) has the molecular formula C33H28N4O6 and a molecular weight of 576.61 g/mol. Its IUPAC name is [4-[[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[4-[[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
PubChem CID4094463
Molecular FormulaC33H28N4O6
Molecular Weight576.61 g/mol
Exact Mass576.20
IUPAC Name[4-[[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
SMILESCCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)NN=Cc2ccc(OC(=O)C=Cc3ccccc3)cc2)cc1
InChIInChI=1S/C33H28N4O6/c1-2-42-26-19-15-25(16-20-26)35-31(39)28-10-6-7-11-29(28)36-32(40)33(41)37-34-22-24-12-17-27(18-13-24)43-30(38)21-14-23-8-4-3-5-9-23/h3-22H,2H2,1H3,(H,35,39)(H,36,40)(H,37,41)
InChIKeyOOWBCFXGECVIGF-UHFFFAOYSA-N
XLogP5.05
TPSA135.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.61
LogP ≤ 55.05
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': 'Michael_acceptor_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

N'-[(4-butoxyphenyl)methylideneamino]-N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]oxamide
CID 3631981
N'-[(4-chlorophenyl)methylideneamino]-N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]oxamide
CID 5239737
[4-[[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5235607
2-[4-[(Z)-[[2-oxo-2-[2-(phenylcarbamoyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6010454
N-[2-(phenylcarbamoyl)phenyl]-N'-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]oxamide
CID 6024308
N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]-N'-[(Z)-(2-hydroxyphenyl)methylideneamino]oxamide
CID 136808223
N-(4-ethoxyphenyl)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzamide
CID 17227107
2-[4-[(Z)-[[2-[2-[(4-chlorophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6024920
[4-[(Z)-[[2-[2-[(4-chlorophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 6036898
N-(4-ethoxyphenyl)-2-[3-(4-fluorophenyl)prop-2-enoylamino]benzamide
CID 4941568
[4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3848106
[4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 4674193

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate?
The IUPAC name of [4-[[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate (CID 4094463) is [4-[[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate.
What is the SMILES notation for [4-[[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate?
The canonical SMILES for [4-[[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate is CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)NN=Cc2ccc(OC(=O)C=Cc3ccccc3)cc2)cc1.
What is the InChIKey of [4-[[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate?
The InChIKey is OOWBCFXGECVIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4O6/c1-2-42-26-19-15-25(16-20-26)35-31(39)28-10-6-7-11-29(28)36-32(40)33(41)37-34-22-24-12-17-27(18-13-24)43-30(38)21-14-23-8-4-3-5-9-23/h3-22H,2H2,1H3,(H,35,39)(H,36,40)(H,37,41).
What are the key properties of [4-[[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate?
[4-[[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate has a molecular weight of 576.61 g/mol, XLogP of 5.05, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate is sourced from PubChem (CID 4094463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).