4-[1-carboxy-2-(2,5-dimethoxyphenyl)ethyl]benzoic acid

C18H18O6 — CID 82141846

IUPAC4-[1-carboxy-2-(2,5-dimethoxyphenyl)ethyl]benzoic acid
SMILESCOc1ccc(OC)c(CC(C(=O)O)c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C18H18O6/c1-23-14-7-8-16(24-2)13(9-14)10-15(18(21)22)11-3-5-12(6-4-11)17(19)20/h3-9,15H,10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyHGGMCYJWKBBTGU-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.81
Rot. Bonds7

About 4-[1-carboxy-2-(2,5-dimethoxyphenyl)ethyl]benzoic acid

4-[1-carboxy-2-(2,5-dimethoxyphenyl)ethyl]benzoic acid (PubChem CID 82141846) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is 4-[1-carboxy-2-(2,5-dimethoxyphenyl)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-carboxy-2-(2,5-dimethoxyphenyl)ethyl]benzoic acid
PubChem CID82141846
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Name4-[1-carboxy-2-(2,5-dimethoxyphenyl)ethyl]benzoic acid
SMILESCOc1ccc(OC)c(CC(C(=O)O)c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C18H18O6/c1-23-14-7-8-16(24-2)13(9-14)10-15(18(21)22)11-3-5-12(6-4-11)17(19)20/h3-9,15H,10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyHGGMCYJWKBBTGU-UHFFFAOYSA-N
XLogP2.81
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,5-dimethoxyphenyl)-2-(3,4-dimethoxyphenyl)propanoic acid
CID 112721448
3-(2,5-dimethoxyphenyl)-2-(4-ethoxyphenyl)propanoic acid
CID 82141853
3-(2,5-dimethoxyphenyl)-2-(3-fluoro-4-methylphenyl)propanoic acid
CID 83956145
3-(2,4-dimethoxyphenyl)-2-(4-propan-2-ylphenyl)propanoic acid
CID 82141810
3-(2,5-dimethoxyphenyl)-2-(3-ethoxyphenyl)propanoic acid
CID 83956153
3-(2-bromo-5-methoxyphenyl)-2-(4-bromophenyl)propanoic acid
CID 79430808
3-(5-chloro-2-methoxyphenyl)-2-(4-propan-2-ylphenyl)propanoic acid
CID 82141717
2-[(2,5-dimethoxyphenyl)methyl]pentanoic acid
CID 84752870
4-[2-carboxy-2-(4-methoxy-3-methylphenyl)ethyl]benzoic acid
CID 83955750
(2S)-2-(4-tert-butylphenoxy)-3-(2,5-dimethoxyphenyl)propanoic acid
CID 100545980
(2S)-3-(2,5-dimethoxyphenyl)-2-propan-2-yloxypropanoic acid
CID 100546355
3-(2-hydroxy-4-methoxyphenyl)-2-phenylpropanoic acid
CID 22680594

Frequently Asked Questions

What is the IUPAC name of 4-[1-carboxy-2-(2,5-dimethoxyphenyl)ethyl]benzoic acid?
The IUPAC name of 4-[1-carboxy-2-(2,5-dimethoxyphenyl)ethyl]benzoic acid (CID 82141846) is 4-[1-carboxy-2-(2,5-dimethoxyphenyl)ethyl]benzoic acid.
What is the SMILES notation for 4-[1-carboxy-2-(2,5-dimethoxyphenyl)ethyl]benzoic acid?
The canonical SMILES for 4-[1-carboxy-2-(2,5-dimethoxyphenyl)ethyl]benzoic acid is COc1ccc(OC)c(CC(C(=O)O)c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[1-carboxy-2-(2,5-dimethoxyphenyl)ethyl]benzoic acid?
The InChIKey is HGGMCYJWKBBTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6/c1-23-14-7-8-16(24-2)13(9-14)10-15(18(21)22)11-3-5-12(6-4-11)17(19)20/h3-9,15H,10H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 4-[1-carboxy-2-(2,5-dimethoxyphenyl)ethyl]benzoic acid?
4-[1-carboxy-2-(2,5-dimethoxyphenyl)ethyl]benzoic acid has a molecular weight of 330.34 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-carboxy-2-(2,5-dimethoxyphenyl)ethyl]benzoic acid is sourced from PubChem (CID 82141846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).