3-(3-chloro-4,5-diethoxyphenyl)-2-phenylpropanoic acid

C19H21ClO4 — CID 20986038

IUPAC3-(3-chloro-4,5-diethoxyphenyl)-2-phenylpropanoic acid
SMILESCCOc1cc(CC(C(=O)O)c2ccccc2)cc(Cl)c1OCC
InChIInChI=1S/C19H21ClO4/c1-3-23-17-12-13(11-16(20)18(17)24-4-2)10-15(19(21)22)14-8-6-5-7-9-14/h5-9,11-12,15H,3-4,10H2,1-2H3,(H,21,22)
InChIKeyLKBKCSMNZVMGKC-UHFFFAOYSA-N
MW348.83 g/mol
LogP4.55
Rot. Bonds8

About 3-(3-chloro-4,5-diethoxyphenyl)-2-phenylpropanoic acid

3-(3-chloro-4,5-diethoxyphenyl)-2-phenylpropanoic acid (PubChem CID 20986038) has the molecular formula C19H21ClO4 and a molecular weight of 348.83 g/mol. Its IUPAC name is 3-(3-chloro-4,5-diethoxyphenyl)-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(3-chloro-4,5-diethoxyphenyl)-2-phenylpropanoic acid
PubChem CID20986038
Molecular FormulaC19H21ClO4
Molecular Weight348.83 g/mol
Exact Mass348.11
IUPAC Name3-(3-chloro-4,5-diethoxyphenyl)-2-phenylpropanoic acid
SMILESCCOc1cc(CC(C(=O)O)c2ccccc2)cc(Cl)c1OCC
InChIInChI=1S/C19H21ClO4/c1-3-23-17-12-13(11-16(20)18(17)24-4-2)10-15(19(21)22)14-8-6-5-7-9-14/h5-9,11-12,15H,3-4,10H2,1-2H3,(H,21,22)
InChIKeyLKBKCSMNZVMGKC-UHFFFAOYSA-N
XLogP4.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3-chloro-4,5-diethoxyphenyl)-2-phenylpropanoic 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-5-ethoxy-4-propoxyphenyl)-2-phenylpropanoic acid
CID 20988297
3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)propanoic acid
CID 83953274
3-(3-chloro-5-ethoxy-4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 22681743
2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-1-phenylpropan-1-ol
CID 4727895
3-(4-ethoxyphenyl)-2-phenylpropanoic acid
CID 20994053
(2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 120510754
3-(2-ethoxy-3-methoxyphenyl)-2-phenylpropanoic acid
CID 20984694
3-(3-bromo-4,5-dimethoxyphenyl)-2-phenylpropanoic acid
CID 20989563
3-(3-ethoxy-4-methoxyphenyl)-2-(4-ethylphenyl)propanoic acid
CID 83951268
2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-4-methylpentanoic acid
CID 66527405
3-chloro-5-ethoxy-4-phenylmethoxybenzoyl chloride
CID 91682357
(2S)-2,3-diphenylpropanoic acid
CID 737125

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4,5-diethoxyphenyl)-2-phenylpropanoic acid?
The IUPAC name of 3-(3-chloro-4,5-diethoxyphenyl)-2-phenylpropanoic acid (CID 20986038) is 3-(3-chloro-4,5-diethoxyphenyl)-2-phenylpropanoic acid.
What is the SMILES notation for 3-(3-chloro-4,5-diethoxyphenyl)-2-phenylpropanoic acid?
The canonical SMILES for 3-(3-chloro-4,5-diethoxyphenyl)-2-phenylpropanoic acid is CCOc1cc(CC(C(=O)O)c2ccccc2)cc(Cl)c1OCC.
What is the InChIKey of 3-(3-chloro-4,5-diethoxyphenyl)-2-phenylpropanoic acid?
The InChIKey is LKBKCSMNZVMGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO4/c1-3-23-17-12-13(11-16(20)18(17)24-4-2)10-15(19(21)22)14-8-6-5-7-9-14/h5-9,11-12,15H,3-4,10H2,1-2H3,(H,21,22).
What are the key properties of 3-(3-chloro-4,5-diethoxyphenyl)-2-phenylpropanoic acid?
3-(3-chloro-4,5-diethoxyphenyl)-2-phenylpropanoic acid has a molecular weight of 348.83 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4,5-diethoxyphenyl)-2-phenylpropanoic acid is sourced from PubChem (CID 20986038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).