(E)-3-(2-chloro-4,6-dimethoxyphenyl)prop-2-enoic acid

C11H11ClO4 — CID 91756968

IUPAC(E)-3-(2-chloro-4,6-dimethoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(Cl)c(/C=C/C(=O)O)c(OC)c1
InChIInChI=1S/C11H11ClO4/c1-15-7-5-9(12)8(3-4-11(13)14)10(6-7)16-2/h3-6H,1-2H3,(H,13,14)/b4-3+
InChIKeyHOZNUUPKQWZAOU-ONEGZZNKSA-N
MW242.66 g/mol
LogP2.45
Rot. Bonds4

About (E)-3-(2-chloro-4,6-dimethoxyphenyl)prop-2-enoic acid

(E)-3-(2-chloro-4,6-dimethoxyphenyl)prop-2-enoic acid (PubChem CID 91756968) has the molecular formula C11H11ClO4 and a molecular weight of 242.66 g/mol. Its IUPAC name is (E)-3-(2-chloro-4,6-dimethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-chloro-4,6-dimethoxyphenyl)prop-2-enoic acid
PubChem CID91756968
Molecular FormulaC11H11ClO4
Molecular Weight242.66 g/mol
Exact Mass242.03
IUPAC Name(E)-3-(2-chloro-4,6-dimethoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(Cl)c(/C=C/C(=O)O)c(OC)c1
InChIInChI=1S/C11H11ClO4/c1-15-7-5-9(12)8(3-4-11(13)14)10(6-7)16-2/h3-6H,1-2H3,(H,13,14)/b4-3+
InChIKeyHOZNUUPKQWZAOU-ONEGZZNKSA-N
XLogP2.45
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(2-chloro-4,6-dimethoxyphenyl)prop-2-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

(E)-3-(2,6-dichloro-4-methoxyphenyl)prop-2-enoic acid
CID 99769967
(E)-3-(2,3-dichloro-6-methoxyphenyl)prop-2-enoic acid
CID 171009257
(1E,6E)-1,7-bis(2,4,6-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 155805094
(E)-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoic acid
CID 23143267
(E)-3-(2-methoxy-4,6-dimethylphenyl)prop-2-enoic acid
CID 82492148
(E)-3-(4,6-dimethoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid
CID 98033691
tert-butyl (E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoate
CID 42640185
(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;ethane
CID 142856131
(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;methane
CID 134814304
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113
(E)-1-(2-hydroxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 6080180
1-(2,4-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 69051242

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-4,6-dimethoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-chloro-4,6-dimethoxyphenyl)prop-2-enoic acid (CID 91756968) is (E)-3-(2-chloro-4,6-dimethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-chloro-4,6-dimethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-chloro-4,6-dimethoxyphenyl)prop-2-enoic acid is COc1cc(Cl)c(/C=C/C(=O)O)c(OC)c1.
What is the InChIKey of (E)-3-(2-chloro-4,6-dimethoxyphenyl)prop-2-enoic acid?
The InChIKey is HOZNUUPKQWZAOU-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H11ClO4/c1-15-7-5-9(12)8(3-4-11(13)14)10(6-7)16-2/h3-6H,1-2H3,(H,13,14)/b4-3+.
What are the key properties of (E)-3-(2-chloro-4,6-dimethoxyphenyl)prop-2-enoic acid?
(E)-3-(2-chloro-4,6-dimethoxyphenyl)prop-2-enoic acid has a molecular weight of 242.66 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-4,6-dimethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 91756968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).