4-[2-carboxy-2-(4-methoxy-3-methylphenyl)ethyl]benzoic acid

C18H18O5 — CID 83955750

IUPAC4-[2-carboxy-2-(4-methoxy-3-methylphenyl)ethyl]benzoic acid
SMILESCOc1ccc(C(Cc2ccc(C(=O)O)cc2)C(=O)O)cc1C
InChIInChI=1S/C18H18O5/c1-11-9-14(7-8-16(11)23-2)15(18(21)22)10-12-3-5-13(6-4-12)17(19)20/h3-9,15H,10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyOQAIMCOHILXVBV-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.11
Rot. Bonds6

About 4-[2-carboxy-2-(4-methoxy-3-methylphenyl)ethyl]benzoic acid

4-[2-carboxy-2-(4-methoxy-3-methylphenyl)ethyl]benzoic acid (PubChem CID 83955750) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 4-[2-carboxy-2-(4-methoxy-3-methylphenyl)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-carboxy-2-(4-methoxy-3-methylphenyl)ethyl]benzoic acid
PubChem CID83955750
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name4-[2-carboxy-2-(4-methoxy-3-methylphenyl)ethyl]benzoic acid
SMILESCOc1ccc(C(Cc2ccc(C(=O)O)cc2)C(=O)O)cc1C
InChIInChI=1S/C18H18O5/c1-11-9-14(7-8-16(11)23-2)15(18(21)22)10-12-3-5-13(6-4-12)17(19)20/h3-9,15H,10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyOQAIMCOHILXVBV-UHFFFAOYSA-N
XLogP3.11
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methoxy-3-methylphenyl)-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 83951802
2-(4-methoxy-3-methylphenyl)-3-(4-pyrrolidin-1-ylphenyl)propanoic acid
CID 83953350
3-(3,4-dichlorophenyl)-2-(4-methoxy-3-methylphenyl)propanoic acid
CID 83955360
2-(3,4-dimethylphenyl)-3-(3-hydroxy-4-methoxyphenyl)propanoic acid
CID 82160556
3-amino-2-(4-methoxy-3-methylphenyl)propanoic acid
CID 22339839
2-(4-methoxy-3-methylphenyl)-3-(3-propan-2-yloxyphenyl)propanoic acid
CID 83952179
2-(3-chloro-4-methoxyphenyl)-3-(4-chlorophenyl)propanoic acid
CID 82139353
4-[1-carboxy-2-(2,5-dimethoxyphenyl)ethyl]benzoic acid
CID 82141846
4-[2-(4-tert-butylphenyl)-1-carboxyethyl]benzoic acid
CID 82140106
4-[2-(3-bromophenyl)-2-carboxyethyl]benzoic acid
CID 67211572
3-(4-ethoxyphenyl)-2-(3-methyl-4-propoxyphenyl)propanoic acid
CID 83950412
3-(3-bromo-4-methoxyphenyl)-2-(4-methylphenyl)propanoic acid
CID 79432064

Frequently Asked Questions

What is the IUPAC name of 4-[2-carboxy-2-(4-methoxy-3-methylphenyl)ethyl]benzoic acid?
The IUPAC name of 4-[2-carboxy-2-(4-methoxy-3-methylphenyl)ethyl]benzoic acid (CID 83955750) is 4-[2-carboxy-2-(4-methoxy-3-methylphenyl)ethyl]benzoic acid.
What is the SMILES notation for 4-[2-carboxy-2-(4-methoxy-3-methylphenyl)ethyl]benzoic acid?
The canonical SMILES for 4-[2-carboxy-2-(4-methoxy-3-methylphenyl)ethyl]benzoic acid is COc1ccc(C(Cc2ccc(C(=O)O)cc2)C(=O)O)cc1C.
What is the InChIKey of 4-[2-carboxy-2-(4-methoxy-3-methylphenyl)ethyl]benzoic acid?
The InChIKey is OQAIMCOHILXVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-11-9-14(7-8-16(11)23-2)15(18(21)22)10-12-3-5-13(6-4-12)17(19)20/h3-9,15H,10H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 4-[2-carboxy-2-(4-methoxy-3-methylphenyl)ethyl]benzoic acid?
4-[2-carboxy-2-(4-methoxy-3-methylphenyl)ethyl]benzoic acid has a molecular weight of 314.34 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-carboxy-2-(4-methoxy-3-methylphenyl)ethyl]benzoic acid is sourced from PubChem (CID 83955750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).