5-(4-methylphenyl)-2,3-dihydro-1-benzofuran-7-carboxylic acid

C16H14O3 — CID 69166433

IUPAC5-(4-methylphenyl)-2,3-dihydro-1-benzofuran-7-carboxylic acid
SMILESCc1ccc(-c2cc3c(c(C(=O)O)c2)OCC3)cc1
InChIInChI=1S/C16H14O3/c1-10-2-4-11(5-3-10)13-8-12-6-7-19-15(12)14(9-13)16(17)18/h2-5,8-9H,6-7H2,1H3,(H,17,18)
InChIKeyOUENOTMODLOQNK-UHFFFAOYSA-N
MW254.28 g/mol
LogP3.30
Rot. Bonds2

About 5-(4-methylphenyl)-2,3-dihydro-1-benzofuran-7-carboxylic acid

5-(4-methylphenyl)-2,3-dihydro-1-benzofuran-7-carboxylic acid (PubChem CID 69166433) has the molecular formula C16H14O3 and a molecular weight of 254.28 g/mol. Its IUPAC name is 5-(4-methylphenyl)-2,3-dihydro-1-benzofuran-7-carboxylic acid.

Molecular Properties

Compound Name5-(4-methylphenyl)-2,3-dihydro-1-benzofuran-7-carboxylic acid
PubChem CID69166433
Molecular FormulaC16H14O3
Molecular Weight254.28 g/mol
Exact Mass254.09
IUPAC Name5-(4-methylphenyl)-2,3-dihydro-1-benzofuran-7-carboxylic acid
SMILESCc1ccc(-c2cc3c(c(C(=O)O)c2)OCC3)cc1
InChIInChI=1S/C16H14O3/c1-10-2-4-11(5-3-10)13-8-12-6-7-19-15(12)14(9-13)16(17)18/h2-5,8-9H,6-7H2,1H3,(H,17,18)
InChIKeyOUENOTMODLOQNK-UHFFFAOYSA-N
XLogP3.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-chlorophenyl)-2,3-dihydro-1-benzofuran-7-carboxylic acid
CID 69167894
5-ethyl-2,3-dihydro-1-benzofuran-7-carboxylic acid
CID 10058395
5-(1-benzofuran-2-yl)-2,3-dihydro-1-benzofuran-7-carboxylic acid
CID 69167751
7-(4-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 69168067
2,3-dihydro-1-benzofuran-7-carboxylic acid;hydrochloride
CID 70040488
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-(4-methylphenyl)ethanone
CID 104544807
2-(3,4-dihydro-2H-chromen-8-yl)-5-methylbenzoic acid
CID 114746380
2-[6-methyl-7-(4-methylbenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid
CID 21268669
[7-(4-methylbenzenecarbothioyl)-2,3-dihydro-1-benzofuran-5-yl] acetate
CID 151048521
5-methyl-7-(4-methylphenyl)-2,3-dihydro-1-benzofuran;propane
CID 142100880
7-chloro-6-hydroxy-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 83886439
7-[4-(methylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 69167434

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-2,3-dihydro-1-benzofuran-7-carboxylic acid?
The IUPAC name of 5-(4-methylphenyl)-2,3-dihydro-1-benzofuran-7-carboxylic acid (CID 69166433) is 5-(4-methylphenyl)-2,3-dihydro-1-benzofuran-7-carboxylic acid.
What is the SMILES notation for 5-(4-methylphenyl)-2,3-dihydro-1-benzofuran-7-carboxylic acid?
The canonical SMILES for 5-(4-methylphenyl)-2,3-dihydro-1-benzofuran-7-carboxylic acid is Cc1ccc(-c2cc3c(c(C(=O)O)c2)OCC3)cc1.
What is the InChIKey of 5-(4-methylphenyl)-2,3-dihydro-1-benzofuran-7-carboxylic acid?
The InChIKey is OUENOTMODLOQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3/c1-10-2-4-11(5-3-10)13-8-12-6-7-19-15(12)14(9-13)16(17)18/h2-5,8-9H,6-7H2,1H3,(H,17,18).
What are the key properties of 5-(4-methylphenyl)-2,3-dihydro-1-benzofuran-7-carboxylic acid?
5-(4-methylphenyl)-2,3-dihydro-1-benzofuran-7-carboxylic acid has a molecular weight of 254.28 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-2,3-dihydro-1-benzofuran-7-carboxylic acid is sourced from PubChem (CID 69166433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).