5-[(R)-carboxy(phenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid

C18H14O6 — CID 801057

IUPAC5-[(R)-carboxy(phenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
SMILESCc1oc2ccc(O[C@@H](C(=O)O)c3ccccc3)cc2c1C(=O)O
InChIInChI=1S/C18H14O6/c1-10-15(17(19)20)13-9-12(7-8-14(13)23-10)24-16(18(21)22)11-5-3-2-4-6-11/h2-9,16H,1H3,(H,19,20)(H,21,22)/t16-/m1/s1
InChIKeyCNBJJORMHDLOTG-MRXNPFEDSA-N
MW326.30 g/mol
LogP3.64
Rot. Bonds5

About 5-[(R)-carboxy(phenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid

5-[(R)-carboxy(phenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid (PubChem CID 801057) has the molecular formula C18H14O6 and a molecular weight of 326.30 g/mol. Its IUPAC name is 5-[(R)-carboxy(phenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(R)-carboxy(phenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
PubChem CID801057
Molecular FormulaC18H14O6
Molecular Weight326.30 g/mol
Exact Mass326.08
IUPAC Name5-[(R)-carboxy(phenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
SMILESCc1oc2ccc(O[C@@H](C(=O)O)c3ccccc3)cc2c1C(=O)O
InChIInChI=1S/C18H14O6/c1-10-15(17(19)20)13-9-12(7-8-14(13)23-10)24-16(18(21)22)11-5-3-2-4-6-11/h2-9,16H,1H3,(H,19,20)(H,21,22)/t16-/m1/s1
InChIKeyCNBJJORMHDLOTG-MRXNPFEDSA-N
XLogP3.64
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(1S)-1-carboxyethoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 854526
ethyl 5-[(1R)-2-ethoxy-2-oxo-1-phenylethoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 1325291
5-(4-methoxyphenoxy)-2-methyl-1-benzofuran-3-carboxylic acid
CID 177038641
(2R)-2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid
CID 906268
(2R)-2-(4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid
CID 855004
(5-methoxy-2-methyl-1-benzofuran-3-yl)-phenylmethanone
CID 900013
5-amino-2-methyl-1-benzofuran-3-carboxylic acid
CID 130670349
N-[(1S)-2-amino-2-oxo-1-phenylethyl]-5-methoxy-2-methyl-1-benzofuran-3-carboxamide
CID 94029246
5-[(2,6-dichlorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 988870
5-(2,3-dihydro-1H-inden-1-yloxy)-2-methyl-1-benzofuran-3-carboxylic acid
CID 163379701
2-(4-bromo-3-methylphenoxy)-2-phenylacetic acid
CID 20994318
2-(4-methoxyphenoxy)-2-phenylacetic acid
CID 13020555

Frequently Asked Questions

What is the IUPAC name of 5-[(R)-carboxy(phenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid?
The IUPAC name of 5-[(R)-carboxy(phenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid (CID 801057) is 5-[(R)-carboxy(phenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 5-[(R)-carboxy(phenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 5-[(R)-carboxy(phenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid is Cc1oc2ccc(O[C@@H](C(=O)O)c3ccccc3)cc2c1C(=O)O.
What is the InChIKey of 5-[(R)-carboxy(phenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid?
The InChIKey is CNBJJORMHDLOTG-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H14O6/c1-10-15(17(19)20)13-9-12(7-8-14(13)23-10)24-16(18(21)22)11-5-3-2-4-6-11/h2-9,16H,1H3,(H,19,20)(H,21,22)/t16-/m1/s1.
What are the key properties of 5-[(R)-carboxy(phenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid?
5-[(R)-carboxy(phenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid has a molecular weight of 326.30 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(R)-carboxy(phenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 801057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).