2-[[(1R)-3-oxo-1H-2-benzofuran-1-yl]methyl]benzoic acid

C16H12O4 — CID 7000033

IUPAC2-[[(1R)-3-oxo-1H-2-benzofuran-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1C[C@H]1OC(=O)c2ccccc21
InChIInChI=1S/C16H12O4/c17-15(18)11-6-2-1-5-10(11)9-14-12-7-3-4-8-13(12)16(19)20-14/h1-8,14H,9H2,(H,17,18)/t14-/m1/s1
InChIKeyQTJSKUCNPMCNDA-CQSZACIVSA-N
MW268.27 g/mol
LogP2.84
Rot. Bonds3

About 2-[[(1R)-3-oxo-1H-2-benzofuran-1-yl]methyl]benzoic acid

2-[[(1R)-3-oxo-1H-2-benzofuran-1-yl]methyl]benzoic acid (PubChem CID 7000033) has the molecular formula C16H12O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-[[(1R)-3-oxo-1H-2-benzofuran-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-3-oxo-1H-2-benzofuran-1-yl]methyl]benzoic acid
PubChem CID7000033
Molecular FormulaC16H12O4
Molecular Weight268.27 g/mol
Exact Mass268.07
IUPAC Name2-[[(1R)-3-oxo-1H-2-benzofuran-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1C[C@H]1OC(=O)c2ccccc21
InChIInChI=1S/C16H12O4/c17-15(18)11-6-2-1-5-10(11)9-14-12-7-3-4-8-13(12)16(19)20-14/h1-8,14H,9H2,(H,17,18)/t14-/m1/s1
InChIKeyQTJSKUCNPMCNDA-CQSZACIVSA-N
XLogP2.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromobenzoic acid;3-hexyl-3H-2-benzofuran-1-one
CID 161321565
3-[2-(2-methylphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
CID 127046240
2-[[(1S)-3-oxo-1H-2-benzofuran-1-yl]amino]benzoic acid
CID 139074477
3-(3-hydroxypropyl)-3H-2-benzofuran-1-one
CID 15224510
3-[2-oxo-2-(2,3,4-trichlorophenyl)ethyl]-3H-2-benzofuran-1-one
CID 54341151
N,N-dimethyl-2-(3-oxo-1H-2-benzofuran-1-yl)acetamide
CID 16741594
2-(cyclopent-3-en-1-ylmethyl)benzoic acid
CID 67599835
2-(thiiran-2-ylmethyl)benzoic acid
CID 142661852
(3S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3H-2-benzofuran-1-one
CID 42630101
2-[(5-hydroxy-1,3-dioxan-2-yl)methyl]benzoic acid
CID 146599542
2-(2-carboxyphenyl)benzoic acid;cobalt
CID 159898458
N-cyclopropyl-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetamide
CID 7986718

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-3-oxo-1H-2-benzofuran-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[(1R)-3-oxo-1H-2-benzofuran-1-yl]methyl]benzoic acid (CID 7000033) is 2-[[(1R)-3-oxo-1H-2-benzofuran-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[(1R)-3-oxo-1H-2-benzofuran-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[(1R)-3-oxo-1H-2-benzofuran-1-yl]methyl]benzoic acid is O=C(O)c1ccccc1C[C@H]1OC(=O)c2ccccc21.
What is the InChIKey of 2-[[(1R)-3-oxo-1H-2-benzofuran-1-yl]methyl]benzoic acid?
The InChIKey is QTJSKUCNPMCNDA-CQSZACIVSA-N. The full InChI is InChI=1S/C16H12O4/c17-15(18)11-6-2-1-5-10(11)9-14-12-7-3-4-8-13(12)16(19)20-14/h1-8,14H,9H2,(H,17,18)/t14-/m1/s1.
What are the key properties of 2-[[(1R)-3-oxo-1H-2-benzofuran-1-yl]methyl]benzoic acid?
2-[[(1R)-3-oxo-1H-2-benzofuran-1-yl]methyl]benzoic acid has a molecular weight of 268.27 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-3-oxo-1H-2-benzofuran-1-yl]methyl]benzoic acid is sourced from PubChem (CID 7000033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).