2-chloro-4-[2-(3,4,5-trimethoxyphenyl)ethyl]benzoic acid

C18H19ClO5 — CID 19860116

IUPAC2-chloro-4-[2-(3,4,5-trimethoxyphenyl)ethyl]benzoic acid
SMILESCOc1cc(CCc2ccc(C(=O)O)c(Cl)c2)cc(OC)c1OC
InChIInChI=1S/C18H19ClO5/c1-22-15-9-12(10-16(23-2)17(15)24-3)5-4-11-6-7-13(18(20)21)14(19)8-11/h6-10H,4-5H2,1-3H3,(H,20,21)
InChIKeyQIMIWIXRCVCJGB-UHFFFAOYSA-N
MW350.80 g/mol
LogP3.85
Rot. Bonds7

About 2-chloro-4-[2-(3,4,5-trimethoxyphenyl)ethyl]benzoic acid

2-chloro-4-[2-(3,4,5-trimethoxyphenyl)ethyl]benzoic acid (PubChem CID 19860116) has the molecular formula C18H19ClO5 and a molecular weight of 350.80 g/mol. Its IUPAC name is 2-chloro-4-[2-(3,4,5-trimethoxyphenyl)ethyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[2-(3,4,5-trimethoxyphenyl)ethyl]benzoic acid
PubChem CID19860116
Molecular FormulaC18H19ClO5
Molecular Weight350.80 g/mol
Exact Mass350.09
IUPAC Name2-chloro-4-[2-(3,4,5-trimethoxyphenyl)ethyl]benzoic acid
SMILESCOc1cc(CCc2ccc(C(=O)O)c(Cl)c2)cc(OC)c1OC
InChIInChI=1S/C18H19ClO5/c1-22-15-9-12(10-16(23-2)17(15)24-3)5-4-11-6-7-13(18(20)21)14(19)8-11/h6-10H,4-5H2,1-3H3,(H,20,21)
InChIKeyQIMIWIXRCVCJGB-UHFFFAOYSA-N
XLogP3.85
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.80
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-chloro-4-[2-(3,4,5-trimethoxyphenyl)ethyl]benzoic 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

4-[2-[4-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoic acid
CID 171715332
2-methyl-4-[(3,4,5-trimethoxyphenyl)methoxymethyl]benzoic acid
CID 70358433
4-[2-[3-[2-(3,5-dimethoxyphenyl)ethyl]-2,5-dimethoxyphenyl]ethyl]-2-methoxybenzoic acid
CID 175639760
4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbenzoic acid
CID 70358650
4-[2-[3-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]ethyl]benzoic acid
CID 171715341
[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] hydrogen sulfate
CID 24820748
4-[(4-carboxy-3-chlorophenyl)methyl]-2-chlorobenzoic acid
CID 19980721
4-ethyl-2-methoxybenzoic acid
CID 18687349
3-(3,4,5-trimethoxyphenyl)propanoyl chloride
CID 14650097
5-[2-(3-bromo-4,5-dimethoxyphenyl)ethyl]-2-morpholin-4-ylbenzoic acid
CID 161349189
1-[2-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]ethanone
CID 135057699
4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2-chlorobenzoic acid
CID 171238463

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-(3,4,5-trimethoxyphenyl)ethyl]benzoic acid?
The IUPAC name of 2-chloro-4-[2-(3,4,5-trimethoxyphenyl)ethyl]benzoic acid (CID 19860116) is 2-chloro-4-[2-(3,4,5-trimethoxyphenyl)ethyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[2-(3,4,5-trimethoxyphenyl)ethyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[2-(3,4,5-trimethoxyphenyl)ethyl]benzoic acid is COc1cc(CCc2ccc(C(=O)O)c(Cl)c2)cc(OC)c1OC.
What is the InChIKey of 2-chloro-4-[2-(3,4,5-trimethoxyphenyl)ethyl]benzoic acid?
The InChIKey is QIMIWIXRCVCJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO5/c1-22-15-9-12(10-16(23-2)17(15)24-3)5-4-11-6-7-13(18(20)21)14(19)8-11/h6-10H,4-5H2,1-3H3,(H,20,21).
What are the key properties of 2-chloro-4-[2-(3,4,5-trimethoxyphenyl)ethyl]benzoic acid?
2-chloro-4-[2-(3,4,5-trimethoxyphenyl)ethyl]benzoic acid has a molecular weight of 350.80 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-(3,4,5-trimethoxyphenyl)ethyl]benzoic acid is sourced from PubChem (CID 19860116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).