3-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzoic acid

C16H14O3 — CID 116927154

IUPAC3-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzoic acid
SMILESO=C(O)c1cccc(Cc2ccc3c(c2)CCO3)c1
InChIInChI=1S/C16H14O3/c17-16(18)14-3-1-2-11(10-14)8-12-4-5-15-13(9-12)6-7-19-15/h1-5,9-10H,6-8H2,(H,17,18)
InChIKeyJFSNAOAGHFEXQT-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.91
Rot. Bonds3

About 3-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzoic acid

3-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzoic acid (PubChem CID 116927154) has the molecular formula C16H14O3 and a molecular weight of 254.28 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzoic acid
PubChem CID116927154
Molecular FormulaC16H14O3
Molecular Weight254.28 g/mol
Exact Mass254.09
IUPAC Name3-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzoic acid
SMILESO=C(O)c1cccc(Cc2ccc3c(c2)CCO3)c1
InChIInChI=1S/C16H14O3/c17-16(18)14-3-1-2-11(10-14)8-12-4-5-15-13(9-12)6-7-19-15/h1-5,9-10H,6-8H2,(H,17,18)
InChIKeyJFSNAOAGHFEXQT-UHFFFAOYSA-N
XLogP2.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 676583
5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylpentan-1-one
CID 65441462
methyl 3-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzoate
CID 9127129
2-(2,3-dihydro-1-benzofuran-5-yl)acetate
CID 7130264
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-iodophenyl)propan-1-one
CID 114974271
2-[[3-(aminomethyl)benzoyl]-(2,3-dihydro-1-benzofuran-5-yl)amino]acetic acid
CID 22034284
2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methylbutanoic acid
CID 116930721
3-[(4-chlorophenyl)methyl]benzoic acid
CID 116927110
3-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzamide
CID 110787066
(2S)-2-amino-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 62717626
3-(2,3,4,5-tetrahydropyridin-6-ylmethyl)benzoic acid
CID 157121600
4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2H-furan-5-one
CID 177478961

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzoic acid?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzoic acid (CID 116927154) is 3-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzoic acid?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzoic acid is O=C(O)c1cccc(Cc2ccc3c(c2)CCO3)c1.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzoic acid?
The InChIKey is JFSNAOAGHFEXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3/c17-16(18)14-3-1-2-11(10-14)8-12-4-5-15-13(9-12)6-7-19-15/h1-5,9-10H,6-8H2,(H,17,18).
What are the key properties of 3-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzoic acid?
3-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzoic acid has a molecular weight of 254.28 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzoic acid is sourced from PubChem (CID 116927154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).