2-(2-ethyl-3-phenyl-1-benzofuran-7-yl)acetic acid

C18H16O3 — CID 3016357

IUPAC2-(2-ethyl-3-phenyl-1-benzofuran-7-yl)acetic acid
SMILESCCc1oc2c(CC(=O)O)cccc2c1-c1ccccc1
InChIInChI=1S/C18H16O3/c1-2-15-17(12-7-4-3-5-8-12)14-10-6-9-13(11-16(19)20)18(14)21-15/h3-10H,2,11H2,1H3,(H,19,20)
InChIKeyIPQRHNHAKLKBBI-UHFFFAOYSA-N
MW280.32 g/mol
LogP4.29
Rot. Bonds4

About 2-(2-ethyl-3-phenyl-1-benzofuran-7-yl)acetic acid

2-(2-ethyl-3-phenyl-1-benzofuran-7-yl)acetic acid (PubChem CID 3016357) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-(2-ethyl-3-phenyl-1-benzofuran-7-yl)acetic acid.

Molecular Properties

Compound Name2-(2-ethyl-3-phenyl-1-benzofuran-7-yl)acetic acid
PubChem CID3016357
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Name2-(2-ethyl-3-phenyl-1-benzofuran-7-yl)acetic acid
SMILESCCc1oc2c(CC(=O)O)cccc2c1-c1ccccc1
InChIInChI=1S/C18H16O3/c1-2-15-17(12-7-4-3-5-8-12)14-10-6-9-13(11-16(19)20)18(14)21-15/h3-10H,2,11H2,1H3,(H,19,20)
InChIKeyIPQRHNHAKLKBBI-UHFFFAOYSA-N
XLogP4.29
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-3-phenyl-1-benzofuran-7-yl)acetic acid?
The IUPAC name of 2-(2-ethyl-3-phenyl-1-benzofuran-7-yl)acetic acid (CID 3016357) is 2-(2-ethyl-3-phenyl-1-benzofuran-7-yl)acetic acid.
What is the SMILES notation for 2-(2-ethyl-3-phenyl-1-benzofuran-7-yl)acetic acid?
The canonical SMILES for 2-(2-ethyl-3-phenyl-1-benzofuran-7-yl)acetic acid is CCc1oc2c(CC(=O)O)cccc2c1-c1ccccc1.
What is the InChIKey of 2-(2-ethyl-3-phenyl-1-benzofuran-7-yl)acetic acid?
The InChIKey is IPQRHNHAKLKBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3/c1-2-15-17(12-7-4-3-5-8-12)14-10-6-9-13(11-16(19)20)18(14)21-15/h3-10H,2,11H2,1H3,(H,19,20).
What are the key properties of 2-(2-ethyl-3-phenyl-1-benzofuran-7-yl)acetic acid?
2-(2-ethyl-3-phenyl-1-benzofuran-7-yl)acetic acid has a molecular weight of 280.32 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-3-phenyl-1-benzofuran-7-yl)acetic acid is sourced from PubChem (CID 3016357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).