2-[4-(carboxymethyl)phenoxy]-3-methylbenzoic acid

C16H14O5 — CID 152525189

IUPAC2-[4-(carboxymethyl)phenoxy]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1Oc1ccc(CC(=O)O)cc1
InChIInChI=1S/C16H14O5/c1-10-3-2-4-13(16(19)20)15(10)21-12-7-5-11(6-8-12)9-14(17)18/h2-8H,9H2,1H3,(H,17,18)(H,19,20)
InChIKeyYIJBMVITCLUDNQ-UHFFFAOYSA-N
MW286.28 g/mol
LogP3.11
Rot. Bonds5

About 2-[4-(carboxymethyl)phenoxy]-3-methylbenzoic acid

2-[4-(carboxymethyl)phenoxy]-3-methylbenzoic acid (PubChem CID 152525189) has the molecular formula C16H14O5 and a molecular weight of 286.28 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)phenoxy]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)phenoxy]-3-methylbenzoic acid
PubChem CID152525189
Molecular FormulaC16H14O5
Molecular Weight286.28 g/mol
Exact Mass286.08
IUPAC Name2-[4-(carboxymethyl)phenoxy]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1Oc1ccc(CC(=O)O)cc1
InChIInChI=1S/C16H14O5/c1-10-3-2-4-13(16(19)20)15(10)21-12-7-5-11(6-8-12)9-14(17)18/h2-8H,9H2,1H3,(H,17,18)(H,19,20)
InChIKeyYIJBMVITCLUDNQ-UHFFFAOYSA-N
XLogP3.11
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-butylphenoxy)-3-methylbenzoic acid
CID 107112600
2-(4-acetylphenoxy)-3-methylbenzoic acid
CID 61395933
CID 175079027
CID 175079027
carbonic acid;2-methoxy-3-methylbenzoic acid
CID 69114521
(3-methyl-2-phenoxyphenyl)-phenylmethanone
CID 154260379
3-fluoro-2-(4-methylphenoxy)benzoic acid
CID 62650788
2-(4-ethylphenoxy)-3-methylbenzenecarbothioamide
CID 107108780
2-(4-hydroperoxyphenyl)acetic acid
CID 151534269
3-methyl-2-(1-propylpyrazol-4-yl)oxybenzoic acid
CID 107112612
2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;methane
CID 21269133
2-(2-carboxy-2-methylpropoxy)-3-methylbenzoic acid
CID 112611861
3-methyl-2-[(4-methylsulfanylphenyl)methoxy]benzoic acid
CID 60911050

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)phenoxy]-3-methylbenzoic acid?
The IUPAC name of 2-[4-(carboxymethyl)phenoxy]-3-methylbenzoic acid (CID 152525189) is 2-[4-(carboxymethyl)phenoxy]-3-methylbenzoic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)phenoxy]-3-methylbenzoic acid?
The canonical SMILES for 2-[4-(carboxymethyl)phenoxy]-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1Oc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-(carboxymethyl)phenoxy]-3-methylbenzoic acid?
The InChIKey is YIJBMVITCLUDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5/c1-10-3-2-4-13(16(19)20)15(10)21-12-7-5-11(6-8-12)9-14(17)18/h2-8H,9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[4-(carboxymethyl)phenoxy]-3-methylbenzoic acid?
2-[4-(carboxymethyl)phenoxy]-3-methylbenzoic acid has a molecular weight of 286.28 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)phenoxy]-3-methylbenzoic acid is sourced from PubChem (CID 152525189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).