[2-(1-benzofuran-2-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate

C18H13FO4 — CID 9386600

IUPAC[2-(1-benzofuran-2-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2cc3ccccc3o2)cc1F
InChIInChI=1S/C18H13FO4/c1-11-6-7-13(8-14(11)19)18(21)22-10-15(20)17-9-12-4-2-3-5-16(12)23-17/h2-9H,10H2,1H3
InChIKeyWQSWTJRVQXPNDO-UHFFFAOYSA-N
MW312.30 g/mol
LogP3.92
Rot. Bonds4

About [2-(1-benzofuran-2-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate

[2-(1-benzofuran-2-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate (PubChem CID 9386600) has the molecular formula C18H13FO4 and a molecular weight of 312.30 g/mol. Its IUPAC name is [2-(1-benzofuran-2-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name[2-(1-benzofuran-2-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate
PubChem CID9386600
Molecular FormulaC18H13FO4
Molecular Weight312.30 g/mol
Exact Mass312.08
IUPAC Name[2-(1-benzofuran-2-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2cc3ccccc3o2)cc1F
InChIInChI=1S/C18H13FO4/c1-11-6-7-13(8-14(11)19)18(21)22-10-15(20)17-9-12-4-2-3-5-16(12)23-17/h2-9H,10H2,1H3
InChIKeyWQSWTJRVQXPNDO-UHFFFAOYSA-N
XLogP3.92
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(1-benzofuran-2-yl)-2-oxoethyl] 4-methylbenzoate
CID 7972415
[2-(1-benzofuran-2-yl)-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 23965063
[2-(1-benzofuran-2-yl)-2-oxoethyl] 4-phenylbenzoate
CID 23995291
[2-(1-benzofuran-2-yl)-2-oxoethyl] 2,5-dimethylbenzoate
CID 8535503
[2-(1-benzofuran-2-yl)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 8861643
[2-(1-benzofuran-2-yl)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973625
1-(1-benzofuran-2-yl)-2-ethoxyethanone
CID 43799572
[2-oxo-2-(4-propylphenyl)ethyl] 1-benzofuran-2-carboxylate
CID 7210520
[2-(1-benzofuran-2-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2532000
[2-(benzylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386501
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386534
[2-(1-benzofuran-2-yl)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 2346729

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzofuran-2-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The IUPAC name of [2-(1-benzofuran-2-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate (CID 9386600) is [2-(1-benzofuran-2-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate.
What is the SMILES notation for [2-(1-benzofuran-2-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The canonical SMILES for [2-(1-benzofuran-2-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)c2cc3ccccc3o2)cc1F.
What is the InChIKey of [2-(1-benzofuran-2-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The InChIKey is WQSWTJRVQXPNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FO4/c1-11-6-7-13(8-14(11)19)18(21)22-10-15(20)17-9-12-4-2-3-5-16(12)23-17/h2-9H,10H2,1H3.
What are the key properties of [2-(1-benzofuran-2-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate?
[2-(1-benzofuran-2-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate has a molecular weight of 312.30 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzofuran-2-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate is sourced from PubChem (CID 9386600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).