7-benzyl-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid

C18H18O3 — CID 118096722

IUPAC7-benzyl-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid
SMILESCC1(C)Cc2cc(C(=O)O)cc(Cc3ccccc3)c2O1
InChIInChI=1S/C18H18O3/c1-18(2)11-15-10-14(17(19)20)9-13(16(15)21-18)8-12-6-4-3-5-7-12/h3-7,9-10H,8,11H2,1-2H3,(H,19,20)
InChIKeyAGOINBDUKBQWPC-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.69
Rot. Bonds3

About 7-benzyl-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid

7-benzyl-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid (PubChem CID 118096722) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 7-benzyl-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name7-benzyl-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid
PubChem CID118096722
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name7-benzyl-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid
SMILESCC1(C)Cc2cc(C(=O)O)cc(Cc3ccccc3)c2O1
InChIInChI=1S/C18H18O3/c1-18(2)11-15-10-14(17(19)20)9-13(16(15)21-18)8-12-6-4-3-5-7-12/h3-7,9-10H,8,11H2,1-2H3,(H,19,20)
InChIKeyAGOINBDUKBQWPC-UHFFFAOYSA-N
XLogP3.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-amino-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid
CID 84674997
2-(2,2-dimethyl-5-propanoyl-3H-1-benzofuran-7-yl)acetic acid
CID 175254558
3-benzyl-4-methylbenzoic acid
CID 22349488
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl-methylamino]-2-methylpropanoic acid
CID 65061234
4-(2,2-dimethyl-3H-1-benzofuran-7-yl)butanoic acid
CID 64507705
3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]benzoic acid
CID 63942868
3-benzyl-4-methyl-5-propanoylbenzoic acid
CID 101451110
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]benzoic acid
CID 29275418
(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl carbamate
CID 54471045
(2,2-dimethyl-3H-1-benzofuran-7-yl)methanamine
CID 18525713
2-acetamido-3-(2,2-dimethyl-3H-1-benzofuran-7-yl)propanoic acid
CID 64509475
4,6-bis[(4-methylphenyl)methyl]benzene-1,3-dicarboxylic acid
CID 22269445

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid?
The IUPAC name of 7-benzyl-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid (CID 118096722) is 7-benzyl-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for 7-benzyl-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid?
The canonical SMILES for 7-benzyl-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid is CC1(C)Cc2cc(C(=O)O)cc(Cc3ccccc3)c2O1.
What is the InChIKey of 7-benzyl-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid?
The InChIKey is AGOINBDUKBQWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-18(2)11-15-10-14(17(19)20)9-13(16(15)21-18)8-12-6-4-3-5-7-12/h3-7,9-10H,8,11H2,1-2H3,(H,19,20).
What are the key properties of 7-benzyl-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid?
7-benzyl-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid has a molecular weight of 282.34 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 118096722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).