3-hydroxy-3-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2-dimethylpropanoic acid

C16H22O5 — CID 22344164

IUPAC3-hydroxy-3-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2-dimethylpropanoic acid
SMILESCOc1cc(C(O)C(C)(C)C(=O)O)cc2c1OC(C)(C)C2
InChIInChI=1S/C16H22O5/c1-15(2)8-10-6-9(7-11(20-5)12(10)21-15)13(17)16(3,4)14(18)19/h6-7,13,17H,8H2,1-5H3,(H,18,19)
InChIKeyPVZOAXICOCOFPL-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.55
Rot. Bonds4

About 3-hydroxy-3-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2-dimethylpropanoic acid

3-hydroxy-3-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2-dimethylpropanoic acid (PubChem CID 22344164) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-hydroxy-3-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2-dimethylpropanoic acid
PubChem CID22344164
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name3-hydroxy-3-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2-dimethylpropanoic acid
SMILESCOc1cc(C(O)C(C)(C)C(=O)O)cc2c1OC(C)(C)C2
InChIInChI=1S/C16H22O5/c1-15(2)8-10-6-9(7-11(20-5)12(10)21-15)13(17)16(3,4)14(18)19/h6-7,13,17H,8H2,1-5H3,(H,18,19)
InChIKeyPVZOAXICOCOFPL-UHFFFAOYSA-N
XLogP2.55
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-hydroxy-3-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2-dimethylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-carboxylate
CID 59560140
3-(3,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylpropanoic acid
CID 62398262
7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-sulfonyl chloride
CID 84811098
(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)methyl-triphenylphosphanium bromide
CID 22343760
7-amino-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid
CID 84674997
7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-carboxylic acid
CID 23296063
2-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]-2-methylpropanoic acid
CID 22343838
(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-phenylmethanone
CID 22344292
5-methoxy-2,2-dimethyl-3H-1,4-benzodioxine-7-carboxylic acid
CID 156872680
2-(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)-2-hydroxyacetic acid
CID 117484788
2,4-bis(ethoxycarbonyl)-3-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methylcyclohexa-1,5-dien-1-olate
CID 134109728
3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]benzoic acid
CID 63942868

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-hydroxy-3-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2-dimethylpropanoic acid (CID 22344164) is 3-hydroxy-3-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-hydroxy-3-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-hydroxy-3-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2-dimethylpropanoic acid is COc1cc(C(O)C(C)(C)C(=O)O)cc2c1OC(C)(C)C2.
What is the InChIKey of 3-hydroxy-3-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2-dimethylpropanoic acid?
The InChIKey is PVZOAXICOCOFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-15(2)8-10-6-9(7-11(20-5)12(10)21-15)13(17)16(3,4)14(18)19/h6-7,13,17H,8H2,1-5H3,(H,18,19).
What are the key properties of 3-hydroxy-3-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2-dimethylpropanoic acid?
3-hydroxy-3-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2-dimethylpropanoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 22344164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).