2-[2-(3-methylpyridine-4-carbonyl)-1-benzofuran-5-yl]acetic acid

C17H13NO4 — CID 71247266

IUPAC2-[2-(3-methylpyridine-4-carbonyl)-1-benzofuran-5-yl]acetic acid
SMILESCc1cnccc1C(=O)c1cc2cc(CC(=O)O)ccc2o1
InChIInChI=1S/C17H13NO4/c1-10-9-18-5-4-13(10)17(21)15-8-12-6-11(7-16(19)20)2-3-14(12)22-15/h2-6,8-9H,7H2,1H3,(H,19,20)
InChIKeyAABIFLNZJKMEDS-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.99
Rot. Bonds4

About 2-[2-(3-methylpyridine-4-carbonyl)-1-benzofuran-5-yl]acetic acid

2-[2-(3-methylpyridine-4-carbonyl)-1-benzofuran-5-yl]acetic acid (PubChem CID 71247266) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-[2-(3-methylpyridine-4-carbonyl)-1-benzofuran-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-methylpyridine-4-carbonyl)-1-benzofuran-5-yl]acetic acid
PubChem CID71247266
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name2-[2-(3-methylpyridine-4-carbonyl)-1-benzofuran-5-yl]acetic acid
SMILESCc1cnccc1C(=O)c1cc2cc(CC(=O)O)ccc2o1
InChIInChI=1S/C17H13NO4/c1-10-9-18-5-4-13(10)17(21)15-8-12-6-11(7-16(19)20)2-3-14(12)22-15/h2-6,8-9H,7H2,1H3,(H,19,20)
InChIKeyAABIFLNZJKMEDS-UHFFFAOYSA-N
XLogP2.99
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylpyridine-4-carbonyl)-1-benzofuran-5-yl]acetic acid?
The IUPAC name of 2-[2-(3-methylpyridine-4-carbonyl)-1-benzofuran-5-yl]acetic acid (CID 71247266) is 2-[2-(3-methylpyridine-4-carbonyl)-1-benzofuran-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-methylpyridine-4-carbonyl)-1-benzofuran-5-yl]acetic acid?
The canonical SMILES for 2-[2-(3-methylpyridine-4-carbonyl)-1-benzofuran-5-yl]acetic acid is Cc1cnccc1C(=O)c1cc2cc(CC(=O)O)ccc2o1.
What is the InChIKey of 2-[2-(3-methylpyridine-4-carbonyl)-1-benzofuran-5-yl]acetic acid?
The InChIKey is AABIFLNZJKMEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c1-10-9-18-5-4-13(10)17(21)15-8-12-6-11(7-16(19)20)2-3-14(12)22-15/h2-6,8-9H,7H2,1H3,(H,19,20).
What are the key properties of 2-[2-(3-methylpyridine-4-carbonyl)-1-benzofuran-5-yl]acetic acid?
2-[2-(3-methylpyridine-4-carbonyl)-1-benzofuran-5-yl]acetic acid has a molecular weight of 295.29 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylpyridine-4-carbonyl)-1-benzofuran-5-yl]acetic acid is sourced from PubChem (CID 71247266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).