ethyl 4-[[2-oxo-2-[(2Z)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]acetyl]amino]benzoate

C25H23N3O5 — CID 94846532

IUPACethyl 4-[[2-oxo-2-[(2Z)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=O)N/N=C\c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C25H23N3O5/c1-2-32-25(31)20-10-12-21(13-11-20)27-23(29)24(30)28-26-16-18-8-14-22(15-9-18)33-17-19-6-4-3-5-7-19/h3-16H,2,17H2,1H3,(H,27,29)(H,28,30)/b26-16-
InChIKeyYJQCYUMXZAFACY-QQXSKIMKSA-N
MW445.48 g/mol
LogP3.53
Rot. Bonds8

About ethyl 4-[[2-oxo-2-[(2Z)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]acetyl]amino]benzoate

ethyl 4-[[2-oxo-2-[(2Z)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]acetyl]amino]benzoate (PubChem CID 94846532) has the molecular formula C25H23N3O5 and a molecular weight of 445.48 g/mol. Its IUPAC name is ethyl 4-[[2-oxo-2-[(2Z)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-oxo-2-[(2Z)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]acetyl]amino]benzoate
PubChem CID94846532
Molecular FormulaC25H23N3O5
Molecular Weight445.48 g/mol
Exact Mass445.16
IUPAC Nameethyl 4-[[2-oxo-2-[(2Z)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=O)N/N=C\c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C25H23N3O5/c1-2-32-25(31)20-10-12-21(13-11-20)27-23(29)24(30)28-26-16-18-8-14-22(15-9-18)33-17-19-6-4-3-5-7-19/h3-16H,2,17H2,1H3,(H,27,29)(H,28,30)/b26-16-
InChIKeyYJQCYUMXZAFACY-QQXSKIMKSA-N
XLogP3.53
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.53
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'}

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Related Compounds

N-(4-ethylphenyl)-N'-[(4-phenylmethoxyphenyl)methylideneamino]oxamide
CID 3862743
ethyl 4-[[2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 21211618
N-(4-butylphenyl)-N'-[(4-phenylmethoxyphenyl)methylideneamino]oxamide
CID 3329595
[4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3848106
N-(4-methylphenyl)-N'-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
CID 3695690
ethyl 4-[[2-[(2Z)-2-[[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 94863679
N-(2,6-dimethylphenyl)-N'-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]oxamide
CID 6176038
methyl 4-[[2-oxo-2-[(2Z)-2-[(3-phenylmethoxyphenyl)methylidene]hydrazinyl]acetyl]amino]benzoate
CID 133240898
ethyl 4-[[2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 5346349
N'-[(4-phenylmethoxyphenyl)methylideneamino]oxamide
CID 2692945
N-[2-(phenylcarbamoyl)phenyl]-N'-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]oxamide
CID 6024308
N-(4-ethylphenyl)-N'-[(3-phenylmethoxyphenyl)methylideneamino]oxamide
CID 3300834

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-oxo-2-[(2Z)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-oxo-2-[(2Z)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]acetyl]amino]benzoate (CID 94846532) is ethyl 4-[[2-oxo-2-[(2Z)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-oxo-2-[(2Z)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-oxo-2-[(2Z)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(=O)N/N=C\c2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of ethyl 4-[[2-oxo-2-[(2Z)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]acetyl]amino]benzoate?
The InChIKey is YJQCYUMXZAFACY-QQXSKIMKSA-N. The full InChI is InChI=1S/C25H23N3O5/c1-2-32-25(31)20-10-12-21(13-11-20)27-23(29)24(30)28-26-16-18-8-14-22(15-9-18)33-17-19-6-4-3-5-7-19/h3-16H,2,17H2,1H3,(H,27,29)(H,28,30)/b26-16-.
What are the key properties of ethyl 4-[[2-oxo-2-[(2Z)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]acetyl]amino]benzoate?
ethyl 4-[[2-oxo-2-[(2Z)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]acetyl]amino]benzoate has a molecular weight of 445.48 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-oxo-2-[(2Z)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]acetyl]amino]benzoate is sourced from PubChem (CID 94846532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).