2-[6-methyl-7-(4-methylbenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid

C19H18O4 — CID 21268669

IUPAC2-[6-methyl-7-(4-methylbenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid
SMILESCc1ccc(C(=O)c2c(C)c(CC(=O)O)cc3c2OCC3)cc1
InChIInChI=1S/C19H18O4/c1-11-3-5-13(6-4-11)18(22)17-12(2)15(10-16(20)21)9-14-7-8-23-19(14)17/h3-6,9H,7-8,10H2,1-2H3,(H,20,21)
InChIKeySEIUYFBJMFVOSX-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.10
Rot. Bonds4

About 2-[6-methyl-7-(4-methylbenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid

2-[6-methyl-7-(4-methylbenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid (PubChem CID 21268669) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-[6-methyl-7-(4-methylbenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid.

Molecular Properties

Compound Name2-[6-methyl-7-(4-methylbenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid
PubChem CID21268669
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Name2-[6-methyl-7-(4-methylbenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid
SMILESCc1ccc(C(=O)c2c(C)c(CC(=O)O)cc3c2OCC3)cc1
InChIInChI=1S/C19H18O4/c1-11-3-5-13(6-4-11)18(22)17-12(2)15(10-16(20)21)9-14-7-8-23-19(14)17/h3-6,9H,7-8,10H2,1-2H3,(H,20,21)
InChIKeySEIUYFBJMFVOSX-UHFFFAOYSA-N
XLogP3.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[6-methyl-7-(4-methylbenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-7-(4-methylbenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid?
The IUPAC name of 2-[6-methyl-7-(4-methylbenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid (CID 21268669) is 2-[6-methyl-7-(4-methylbenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid.
What is the SMILES notation for 2-[6-methyl-7-(4-methylbenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid?
The canonical SMILES for 2-[6-methyl-7-(4-methylbenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid is Cc1ccc(C(=O)c2c(C)c(CC(=O)O)cc3c2OCC3)cc1.
What is the InChIKey of 2-[6-methyl-7-(4-methylbenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid?
The InChIKey is SEIUYFBJMFVOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4/c1-11-3-5-13(6-4-11)18(22)17-12(2)15(10-16(20)21)9-14-7-8-23-19(14)17/h3-6,9H,7-8,10H2,1-2H3,(H,20,21).
What are the key properties of 2-[6-methyl-7-(4-methylbenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid?
2-[6-methyl-7-(4-methylbenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid has a molecular weight of 310.35 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-7-(4-methylbenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid is sourced from PubChem (CID 21268669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).