(E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoic acid

C10H9ClO3 — CID 900853

IUPAC(E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1Cl
InChIInChI=1S/C10H9ClO3/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-3+
InChIKeyFFQJKQJQLDOHDW-HWKANZROSA-N
MW212.63 g/mol
LogP2.45
Rot. Bonds3

About (E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoic acid

(E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoic acid (PubChem CID 900853) has the molecular formula C10H9ClO3 and a molecular weight of 212.63 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoic acid
PubChem CID900853
Molecular FormulaC10H9ClO3
Molecular Weight212.63 g/mol
Exact Mass212.02
IUPAC Name(E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1Cl
InChIInChI=1S/C10H9ClO3/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-3+
InChIKeyFFQJKQJQLDOHDW-HWKANZROSA-N
XLogP2.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.63
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(3-chloro-4-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoic acid (CID 900853) is (E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoic acid is COc1ccc(/C=C/C(=O)O)cc1Cl.
What is the InChIKey of (E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoic acid?
The InChIKey is FFQJKQJQLDOHDW-HWKANZROSA-N. The full InChI is InChI=1S/C10H9ClO3/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-3+.
What are the key properties of (E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoic acid?
(E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoic acid has a molecular weight of 212.63 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 900853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).