chloroethene;2-ethenyl-4-phenylbut-3-enoic acid

C14H15ClO2 — CID 88778959

IUPACchloroethene;2-ethenyl-4-phenylbut-3-enoic acid
SMILESC=CC(C=Cc1ccccc1)C(=O)O.C=CCl
InChIInChI=1S/C12H12O2.C2H3Cl/c1-2-11(12(13)14)9-8-10-6-4-3-5-7-10;1-2-3/h2-9,11H,1H2,(H,13,14);2H,1H2
InChIKeyLERAUCNMUXXFMB-UHFFFAOYSA-N
MW250.72 g/mol
LogP3.96
Rot. Bonds4

About chloroethene;2-ethenyl-4-phenylbut-3-enoic acid

chloroethene;2-ethenyl-4-phenylbut-3-enoic acid (PubChem CID 88778959) has the molecular formula C14H15ClO2 and a molecular weight of 250.72 g/mol. Its IUPAC name is chloroethene;2-ethenyl-4-phenylbut-3-enoic acid.

Molecular Properties

Compound Namechloroethene;2-ethenyl-4-phenylbut-3-enoic acid
PubChem CID88778959
Molecular FormulaC14H15ClO2
Molecular Weight250.72 g/mol
Exact Mass250.08
IUPAC Namechloroethene;2-ethenyl-4-phenylbut-3-enoic acid
SMILESC=CC(C=Cc1ccccc1)C(=O)O.C=CCl
InChIInChI=1S/C12H12O2.C2H3Cl/c1-2-11(12(13)14)9-8-10-6-4-3-5-7-10;1-2-3/h2-9,11H,1H2,(H,13,14);2H,1H2
InChIKeyLERAUCNMUXXFMB-UHFFFAOYSA-N
XLogP3.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.72
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze chloroethene;2-ethenyl-4-phenylbut-3-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethenyl-4-phenylbut-3-enoic acid
CID 54369219
2-hydroxy-3-(2-phenylethenyl)butanedioic acid
CID 67880957
2-methylidene-3-(2-phenylethenyl)hepta-4,6-dienoic acid
CID 87421077
3-phenylprop-2-ene-1,1-diol
CID 54432533
(E,2R)-2-ethenyl-4-phenylbut-3-en-1-ol
CID 134955286
(2R)-2,4-diphenylbut-3-enoic acid
CID 3246496
buta-1,3-diene;chloroethene;prop-2-enoic acid;styrene
CID 157412222
(2S,3E,5E)-2-hydroxy-6-phenylhexa-3,5-dienoic acid
CID 102074553
sodium (E)-1-hydroxy-3-phenylprop-2-ene-1-sulfonic acid
CID 54600779
2-chloroethenylbenzene;prop-2-enamide
CID 160803548
(E)-2-ethenyl-5-phenylpent-4-enoic acid
CID 101258339
(Z,2R)-4-phenylbut-3-en-2-ol
CID 11457765

Frequently Asked Questions

What is the IUPAC name of chloroethene;2-ethenyl-4-phenylbut-3-enoic acid?
The IUPAC name of chloroethene;2-ethenyl-4-phenylbut-3-enoic acid (CID 88778959) is chloroethene;2-ethenyl-4-phenylbut-3-enoic acid.
What is the SMILES notation for chloroethene;2-ethenyl-4-phenylbut-3-enoic acid?
The canonical SMILES for chloroethene;2-ethenyl-4-phenylbut-3-enoic acid is C=CC(C=Cc1ccccc1)C(=O)O.C=CCl.
What is the InChIKey of chloroethene;2-ethenyl-4-phenylbut-3-enoic acid?
The InChIKey is LERAUCNMUXXFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2.C2H3Cl/c1-2-11(12(13)14)9-8-10-6-4-3-5-7-10;1-2-3/h2-9,11H,1H2,(H,13,14);2H,1H2.
What are the key properties of chloroethene;2-ethenyl-4-phenylbut-3-enoic acid?
chloroethene;2-ethenyl-4-phenylbut-3-enoic acid has a molecular weight of 250.72 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for chloroethene;2-ethenyl-4-phenylbut-3-enoic acid is sourced from PubChem (CID 88778959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).