3-(4-chlorophenyl)but-2-enoic acid

C10H9ClO2 — CID 54307451

IUPAC3-(4-chlorophenyl)but-2-enoic acid
SMILESCC(=CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C10H9ClO2/c1-7(6-10(12)13)8-2-4-9(11)5-3-8/h2-6H,1H3,(H,12,13)
InChIKeySINDTVUVNPIJMY-UHFFFAOYSA-N
MW196.63 g/mol
LogP2.83
Rot. Bonds2

About 3-(4-chlorophenyl)but-2-enoic acid

3-(4-chlorophenyl)but-2-enoic acid (PubChem CID 54307451) has the molecular formula C10H9ClO2 and a molecular weight of 196.63 g/mol. Its IUPAC name is 3-(4-chlorophenyl)but-2-enoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)but-2-enoic acid
PubChem CID54307451
Molecular FormulaC10H9ClO2
Molecular Weight196.63 g/mol
Exact Mass196.03
IUPAC Name3-(4-chlorophenyl)but-2-enoic acid
SMILESCC(=CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C10H9ClO2/c1-7(6-10(12)13)8-2-4-9(11)5-3-8/h2-6H,1H3,(H,12,13)
InChIKeySINDTVUVNPIJMY-UHFFFAOYSA-N
XLogP2.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.63
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[4-(2,4-dichlorophenyl)phenyl]but-2-enoic acid
CID 21322547
(2Z)-2-(4-chlorophenyl)-6-methylhepta-2,5-dien-4-one
CID 13153107
(E)-3-(4-iodophenyl)but-2-enoic acid
CID 131527312
(E)-3-(4-formylphenyl)but-2-enoic acid
CID 135376045
(E)-3-(3-bromo-4-fluorophenyl)but-2-enoic acid
CID 166092218
3-(4-sulfamoylphenyl)but-2-enoic acid
CID 67877813
(E)-3-[1-[bis(4-chlorophenyl)methyl]indol-5-yl]but-2-enoic acid
CID 10433143
1-(4-chlorophenyl)-3-methylbut-2-en-1-one
CID 15164203
3-(4-chlorophenyl)but-2-enal
CID 74343436
(E)-4-amino-3-(4-chlorophenyl)but-2-enoic acid
CID 6330869
[4-(1-carboxyprop-1-en-2-yl)phenoxy]-oxophosphanium
CID 173012170
(E)-3-[5-(4-chlorophenyl)furan-2-yl]but-2-enoic acid
CID 82543970

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)but-2-enoic acid?
The IUPAC name of 3-(4-chlorophenyl)but-2-enoic acid (CID 54307451) is 3-(4-chlorophenyl)but-2-enoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)but-2-enoic acid?
The canonical SMILES for 3-(4-chlorophenyl)but-2-enoic acid is CC(=CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)but-2-enoic acid?
The InChIKey is SINDTVUVNPIJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO2/c1-7(6-10(12)13)8-2-4-9(11)5-3-8/h2-6H,1H3,(H,12,13).
What are the key properties of 3-(4-chlorophenyl)but-2-enoic acid?
3-(4-chlorophenyl)but-2-enoic acid has a molecular weight of 196.63 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)but-2-enoic acid is sourced from PubChem (CID 54307451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).