7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-carboxylic acid

C12H14O4 — CID 23296063

IUPAC7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-carboxylic acid
SMILESCOc1ccc(C(=O)O)c2c1OC(C)(C)C2
InChIInChI=1S/C12H14O4/c1-12(2)6-8-7(11(13)14)4-5-9(15-3)10(8)16-12/h4-5H,6H2,1-3H3,(H,13,14)
InChIKeyHUWJPQOEEOZWAI-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.11
Rot. Bonds2

About 7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-carboxylic acid

7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-carboxylic acid (PubChem CID 23296063) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-carboxylic acid.

Molecular Properties

Compound Name7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-carboxylic acid
PubChem CID23296063
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-carboxylic acid
SMILESCOc1ccc(C(=O)O)c2c1OC(C)(C)C2
InChIInChI=1S/C12H14O4/c1-12(2)6-8-7(11(13)14)4-5-9(15-3)10(8)16-12/h4-5H,6H2,1-3H3,(H,13,14)
InChIKeyHUWJPQOEEOZWAI-UHFFFAOYSA-N
XLogP2.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-7-prop-2-enoxy-3H-1-benzofuran-4-carboxylic acid
CID 146627332
2,2-dimethyl-4-(propan-2-ylamino)-3H-1-benzofuran-7-carboxylic acid
CID 19783289
3-hydroxy-2,4-dimethoxybenzoic acid
CID 20533708
(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-phenylmethanone
CID 22344292
4-fluoro-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid
CID 117097205
7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-4-carboxylic acid
CID 22733997
1-(4-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl)ethanone
CID 121003381
methyl 7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-carboxylate
CID 59560140
2,2,4-trimethyl-3H-1-benzofuran-7-carboxamide
CID 4528993
methyl 2-iodo-4-(6-methoxy-4,4,8,8-tetramethyl-3,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate
CID 139959686
6-methoxy-N,N,8,8-tetramethyl-1-phenyl-9H-furo[2,3-h]isoquinoline-3-carboxamide
CID 139959656
4-methoxy-2,3-bis(oxiran-2-ylmethyl)benzoic acid
CID 174602362

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-carboxylic acid?
The IUPAC name of 7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-carboxylic acid (CID 23296063) is 7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-carboxylic acid.
What is the SMILES notation for 7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-carboxylic acid?
The canonical SMILES for 7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-carboxylic acid is COc1ccc(C(=O)O)c2c1OC(C)(C)C2.
What is the InChIKey of 7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-carboxylic acid?
The InChIKey is HUWJPQOEEOZWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-12(2)6-8-7(11(13)14)4-5-9(15-3)10(8)16-12/h4-5H,6H2,1-3H3,(H,13,14).
What are the key properties of 7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-carboxylic acid?
7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-carboxylic acid has a molecular weight of 222.24 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-carboxylic acid is sourced from PubChem (CID 23296063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).