[(E)-1-phenylethylideneamino] 4-methoxybenzoate

C16H15NO3 — CID 5412057

IUPAC[(E)-1-phenylethylideneamino] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O/N=C(\C)c2ccccc2)cc1
InChIInChI=1S/C16H15NO3/c1-12(13-6-4-3-5-7-13)17-20-16(18)14-8-10-15(19-2)11-9-14/h3-11H,1-2H3/b17-12+
InChIKeyICSZJWPSCMKODU-SFQUDFHCSA-N
MW269.30 g/mol
LogP3.28
Rot. Bonds4

About [(E)-1-phenylethylideneamino] 4-methoxybenzoate

[(E)-1-phenylethylideneamino] 4-methoxybenzoate (PubChem CID 5412057) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is [(E)-1-phenylethylideneamino] 4-methoxybenzoate.

Molecular Properties

Compound Name[(E)-1-phenylethylideneamino] 4-methoxybenzoate
PubChem CID5412057
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name[(E)-1-phenylethylideneamino] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O/N=C(\C)c2ccccc2)cc1
InChIInChI=1S/C16H15NO3/c1-12(13-6-4-3-5-7-13)17-20-16(18)14-8-10-15(19-2)11-9-14/h3-11H,1-2H3/b17-12+
InChIKeyICSZJWPSCMKODU-SFQUDFHCSA-N
XLogP3.28
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Methyl anisate
CID 8499
p-Anisic anhydride
CID 69928
4-Methylphenyl 4-methoxybenzoate
CID 12824316
1,1'-(1,6-Hexanediyl) bis(4-methoxybenzoate)
CID 4926787
Ethyl 4-(phenylmethoxy)benzoate
CID 191414
Methyl 4-(benzyloxy)benzoate
CID 299810
Pentylphenyl methoxybenzoate
CID 94486
[(1-Methylpiperidin-4-ylidene)amino] 4-methoxybenzoate;hydrochloride
CID 2831521
(3-Phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 3,4,5-trimethoxybenzoate
CID 2978664
6-methoxy-3,4-dihydro-1(2H)-naphthalenone O-(2-fluorobenzoyl)oxime
CID 5344850
(1E)-5-methoxyindan-1-one O-(2-methylbenzoyl)oxime
CID 9556941
1-(3,4-dimethylphenyl)ethanone O-(4-isopropoxybenzoyl)oxime
CID 9563579

Frequently Asked Questions

What is the IUPAC name of [(E)-1-phenylethylideneamino] 4-methoxybenzoate?
The IUPAC name of [(E)-1-phenylethylideneamino] 4-methoxybenzoate (CID 5412057) is [(E)-1-phenylethylideneamino] 4-methoxybenzoate.
What is the SMILES notation for [(E)-1-phenylethylideneamino] 4-methoxybenzoate?
The canonical SMILES for [(E)-1-phenylethylideneamino] 4-methoxybenzoate is COc1ccc(C(=O)O/N=C(\C)c2ccccc2)cc1.
What is the InChIKey of [(E)-1-phenylethylideneamino] 4-methoxybenzoate?
The InChIKey is ICSZJWPSCMKODU-SFQUDFHCSA-N. The full InChI is InChI=1S/C16H15NO3/c1-12(13-6-4-3-5-7-13)17-20-16(18)14-8-10-15(19-2)11-9-14/h3-11H,1-2H3/b17-12+.
What are the key properties of [(E)-1-phenylethylideneamino] 4-methoxybenzoate?
[(E)-1-phenylethylideneamino] 4-methoxybenzoate has a molecular weight of 269.30 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-phenylethylideneamino] 4-methoxybenzoate is sourced from PubChem (CID 5412057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).