benzyl (E)-3-(4-acetylphenyl)prop-2-enoate

C18H16O3 — CID 132608073

IUPACbenzyl (E)-3-(4-acetylphenyl)prop-2-enoate
SMILESCC(=O)c1ccc(/C=C/C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C18H16O3/c1-14(19)17-10-7-15(8-11-17)9-12-18(20)21-13-16-5-3-2-4-6-16/h2-12H,13H2,1H3/b12-9+
InChIKeyMCJVOKIXLCUDFQ-FMIVXFBMSA-N
MW280.32 g/mol
LogP3.65
Rot. Bonds5

About benzyl (E)-3-(4-acetylphenyl)prop-2-enoate

benzyl (E)-3-(4-acetylphenyl)prop-2-enoate (PubChem CID 132608073) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is benzyl (E)-3-(4-acetylphenyl)prop-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-3-(4-acetylphenyl)prop-2-enoate
PubChem CID132608073
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Namebenzyl (E)-3-(4-acetylphenyl)prop-2-enoate
SMILESCC(=O)c1ccc(/C=C/C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C18H16O3/c1-14(19)17-10-7-15(8-11-17)9-12-18(20)21-13-16-5-3-2-4-6-16/h2-12H,13H2,1H3/b12-9+
InChIKeyMCJVOKIXLCUDFQ-FMIVXFBMSA-N
XLogP3.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl (E)-3-(4-tert-butylphenyl)prop-2-enoate
CID 67918730
benzyl 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 5044807
acetonitrile;benzyl 3-phenylprop-2-enoate
CID 174428779
benzyl 3-[4-(trichloromethyl)phenyl]prop-2-enoate
CID 141299715
1-[4-[(E)-3-phenylmethoxyprop-1-enyl]phenyl]ethanone
CID 11230907
[4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-ethoxybenzoate
CID 122226068
benzyl 4-acetylbenzoate
CID 590101
(4-phenylphenyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7872590
benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 5136102
benzyl 3-[3-(2-amino-2-methylpropyl)phenyl]prop-2-enoate
CID 69026130
benzyl (E)-but-2-enoate
CID 5356259
dibenzyl 2-(2-phenylethenyl)but-2-enedioate
CID 174770174

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-3-(4-acetylphenyl)prop-2-enoate?
The IUPAC name of benzyl (E)-3-(4-acetylphenyl)prop-2-enoate (CID 132608073) is benzyl (E)-3-(4-acetylphenyl)prop-2-enoate.
What is the SMILES notation for benzyl (E)-3-(4-acetylphenyl)prop-2-enoate?
The canonical SMILES for benzyl (E)-3-(4-acetylphenyl)prop-2-enoate is CC(=O)c1ccc(/C=C/C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (E)-3-(4-acetylphenyl)prop-2-enoate?
The InChIKey is MCJVOKIXLCUDFQ-FMIVXFBMSA-N. The full InChI is InChI=1S/C18H16O3/c1-14(19)17-10-7-15(8-11-17)9-12-18(20)21-13-16-5-3-2-4-6-16/h2-12H,13H2,1H3/b12-9+.
What are the key properties of benzyl (E)-3-(4-acetylphenyl)prop-2-enoate?
benzyl (E)-3-(4-acetylphenyl)prop-2-enoate has a molecular weight of 280.32 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-3-(4-acetylphenyl)prop-2-enoate is sourced from PubChem (CID 132608073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).