methyl 4-[(E)-3-phenyliminoprop-1-enyl]benzoate

C17H15NO2 — CID 11514500

IUPACmethyl 4-[(E)-3-phenyliminoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C=N/c2ccccc2)cc1
InChIInChI=1S/C17H15NO2/c1-20-17(19)15-11-9-14(10-12-15)6-5-13-18-16-7-3-2-4-8-16/h2-13H,1H3/b6-5+,18-13+
InChIKeyNQHSDVWEKVVGIC-INDLIBJRSA-N
MW265.31 g/mol
LogP3.89
Rot. Bonds4

About methyl 4-[(E)-3-phenyliminoprop-1-enyl]benzoate

methyl 4-[(E)-3-phenyliminoprop-1-enyl]benzoate (PubChem CID 11514500) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl 4-[(E)-3-phenyliminoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-phenyliminoprop-1-enyl]benzoate
PubChem CID11514500
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC Namemethyl 4-[(E)-3-phenyliminoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C=N/c2ccccc2)cc1
InChIInChI=1S/C17H15NO2/c1-20-17(19)15-11-9-14(10-12-15)6-5-13-18-16-7-3-2-4-8-16/h2-13H,1H3/b6-5+,18-13+
InChIKeyNQHSDVWEKVVGIC-INDLIBJRSA-N
XLogP3.89
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(cinnamylideneamino)phenyl]ethanone
CID 3705604
(Z)-N,3-diphenylprop-2-en-1-imine
CID 40507555
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
methyl 4-[(1Z,3Z)-4-chlorobuta-1,3-dienyl]benzoate
CID 177400447
ethyl 4-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]amino]benzoate
CID 102311285
methyl 4-[(E)-3-methoxyprop-1-enyl]benzoate
CID 23294752
methyl 4-[(3-oxo-3-phenylpropylidene)amino]benzoate
CID 91896741
methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563
methyl benzoate;hydrate
CID 141218240
CID 157228504
CID 157228504
methyl 4-[[4-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]phenyl]diazenyl]benzoate
CID 4638678
methyl 4-[(Z)-2-[[dimethyl(phenyl)silyl]-dimethylsilyl]ethenyl]benzoate
CID 177394949

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-phenyliminoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-phenyliminoprop-1-enyl]benzoate (CID 11514500) is methyl 4-[(E)-3-phenyliminoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-phenyliminoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-phenyliminoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C=N/c2ccccc2)cc1.
What is the InChIKey of methyl 4-[(E)-3-phenyliminoprop-1-enyl]benzoate?
The InChIKey is NQHSDVWEKVVGIC-INDLIBJRSA-N. The full InChI is InChI=1S/C17H15NO2/c1-20-17(19)15-11-9-14(10-12-15)6-5-13-18-16-7-3-2-4-8-16/h2-13H,1H3/b6-5+,18-13+.
What are the key properties of methyl 4-[(E)-3-phenyliminoprop-1-enyl]benzoate?
methyl 4-[(E)-3-phenyliminoprop-1-enyl]benzoate has a molecular weight of 265.31 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-phenyliminoprop-1-enyl]benzoate is sourced from PubChem (CID 11514500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).