2-[[4-(2-carboxy-2-methylpropyl)phenoxy]methyl]benzoic acid

C19H20O5 — CID 67598632

IUPAC2-[[4-(2-carboxy-2-methylpropyl)phenoxy]methyl]benzoic acid
SMILESCC(C)(Cc1ccc(OCc2ccccc2C(=O)O)cc1)C(=O)O
InChIInChI=1S/C19H20O5/c1-19(2,18(22)23)11-13-7-9-15(10-8-13)24-12-14-5-3-4-6-16(14)17(20)21/h3-10H,11-12H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyXCDBANGTFXWDTC-UHFFFAOYSA-N
MW328.36 g/mol
LogP3.62
Rot. Bonds7

About 2-[[4-(2-carboxy-2-methylpropyl)phenoxy]methyl]benzoic acid

2-[[4-(2-carboxy-2-methylpropyl)phenoxy]methyl]benzoic acid (PubChem CID 67598632) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is 2-[[4-(2-carboxy-2-methylpropyl)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-(2-carboxy-2-methylpropyl)phenoxy]methyl]benzoic acid
PubChem CID67598632
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Name2-[[4-(2-carboxy-2-methylpropyl)phenoxy]methyl]benzoic acid
SMILESCC(C)(Cc1ccc(OCc2ccccc2C(=O)O)cc1)C(=O)O
InChIInChI=1S/C19H20O5/c1-19(2,18(22)23)11-13-7-9-15(10-8-13)24-12-14-5-3-4-6-16(14)17(20)21/h3-10H,11-12H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyXCDBANGTFXWDTC-UHFFFAOYSA-N
XLogP3.62
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;methane
CID 21269133
acetic acid;2-(phenoxymethyl)benzoic acid
CID 154809758
2-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]benzoic acid
CID 154194947
ethane;2-[(3-hydroxyphenoxy)methyl]benzoic acid
CID 91444077
2-[(6-methyl-3-pyridinyl)oxymethyl]benzoic acid
CID 62073745
2-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 67301593
(2S)-2-amino-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 14019806
2-[(4-chloro-3-ethylphenoxy)methyl]benzoic acid
CID 43473200
2-[[4-(2-chloro-2-oxoethyl)phenoxy]methyl]benzoyl chloride
CID 58986826
methyl 2-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 82975676
2-[(4-bromo-3,5-dimethylphenoxy)methyl]benzoic acid
CID 22687325
2-[(2-ethylphenoxy)methyl]benzoic acid
CID 20987953

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-carboxy-2-methylpropyl)phenoxy]methyl]benzoic acid?
The IUPAC name of 2-[[4-(2-carboxy-2-methylpropyl)phenoxy]methyl]benzoic acid (CID 67598632) is 2-[[4-(2-carboxy-2-methylpropyl)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 2-[[4-(2-carboxy-2-methylpropyl)phenoxy]methyl]benzoic acid?
The canonical SMILES for 2-[[4-(2-carboxy-2-methylpropyl)phenoxy]methyl]benzoic acid is CC(C)(Cc1ccc(OCc2ccccc2C(=O)O)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(2-carboxy-2-methylpropyl)phenoxy]methyl]benzoic acid?
The InChIKey is XCDBANGTFXWDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5/c1-19(2,18(22)23)11-13-7-9-15(10-8-13)24-12-14-5-3-4-6-16(14)17(20)21/h3-10H,11-12H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-[[4-(2-carboxy-2-methylpropyl)phenoxy]methyl]benzoic acid?
2-[[4-(2-carboxy-2-methylpropyl)phenoxy]methyl]benzoic acid has a molecular weight of 328.36 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-carboxy-2-methylpropyl)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 67598632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).