(E)-3-(4-chlorophenyl)prop-2-enoic acid

C9H7ClO2 — CID 637797

IUPAC(E)-3-(4-chlorophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C9H7ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)/b6-3+
InChIKeyGXLIFJYFGMHYDY-ZZXKWVIFSA-N
MW182.61 g/mol
LogP2.44
Rot. Bonds2

About (E)-3-(4-chlorophenyl)prop-2-enoic acid

(E)-3-(4-chlorophenyl)prop-2-enoic acid (PubChem CID 637797) has the molecular formula C9H7ClO2 and a molecular weight of 182.61 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)prop-2-enoic acid
PubChem CID637797
Molecular FormulaC9H7ClO2
Molecular Weight182.61 g/mol
Exact Mass182.01
IUPAC Name(E)-3-(4-chlorophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C9H7ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)/b6-3+
InChIKeyGXLIFJYFGMHYDY-ZZXKWVIFSA-N
XLogP2.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.61
LogP ≤ 52.44
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-chlorophenyl)prop-2-enoic acid (CID 637797) is (E)-3-(4-chlorophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-chlorophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-chlorophenyl)prop-2-enoic acid is O=C(O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)prop-2-enoic acid?
The InChIKey is GXLIFJYFGMHYDY-ZZXKWVIFSA-N. The full InChI is InChI=1S/C9H7ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)/b6-3+.
What are the key properties of (E)-3-(4-chlorophenyl)prop-2-enoic acid?
(E)-3-(4-chlorophenyl)prop-2-enoic acid has a molecular weight of 182.61 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)prop-2-enoic acid is sourced from PubChem (CID 637797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).