3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid

C18H17ClO4 — CID 4028497

IUPAC3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
SMILESCCOc1cc(C=CC(=O)O)ccc1OCc1ccccc1Cl
InChIInChI=1S/C18H17ClO4/c1-2-22-17-11-13(8-10-18(20)21)7-9-16(17)23-12-14-5-3-4-6-15(14)19/h3-11H,2,12H2,1H3,(H,20,21)
InChIKeyWMFNJNKCICWLCJ-UHFFFAOYSA-N
MW332.78 g/mol
LogP4.42
Rot. Bonds7

About 3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid

3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid (PubChem CID 4028497) has the molecular formula C18H17ClO4 and a molecular weight of 332.78 g/mol. Its IUPAC name is 3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
PubChem CID4028497
Molecular FormulaC18H17ClO4
Molecular Weight332.78 g/mol
Exact Mass332.08
IUPAC Name3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
SMILESCCOc1cc(C=CC(=O)O)ccc1OCc1ccccc1Cl
InChIInChI=1S/C18H17ClO4/c1-2-22-17-11-13(8-10-18(20)21)7-9-16(17)23-12-14-5-3-4-6-15(14)19/h3-11H,2,12H2,1H3,(H,20,21)
InChIKeyWMFNJNKCICWLCJ-UHFFFAOYSA-N
XLogP4.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.78
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]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

3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 20984005
(Z)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 2478599
(E)-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 761941
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid
CID 91689345
3-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 4220929
4-[(2-chlorophenyl)methoxy]-3-ethoxybenzoic acid
CID 4769645
3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 22684129
4-[(2-chlorophenyl)methoxy]-3-ethoxybenzoyl chloride
CID 46779765
3-[3-ethoxy-4-(ethoxymethoxy)phenyl]prop-2-enoic acid
CID 77066570
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
(E)-3-[3-ethoxy-4-(3-phenylpropoxy)phenyl]prop-2-enoic acid
CID 22680088
(E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 29018211

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid (CID 4028497) is 3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid is CCOc1cc(C=CC(=O)O)ccc1OCc1ccccc1Cl.
What is the InChIKey of 3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid?
The InChIKey is WMFNJNKCICWLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO4/c1-2-22-17-11-13(8-10-18(20)21)7-9-16(17)23-12-14-5-3-4-6-15(14)19/h3-11H,2,12H2,1H3,(H,20,21).
What are the key properties of 3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid?
3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid has a molecular weight of 332.78 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 4028497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).