(4-fluorophenyl) 5-ethyl-3-methyl-1-benzofuran-2-carboxylate

C18H15FO3 — CID 2964614

IUPAC(4-fluorophenyl) 5-ethyl-3-methyl-1-benzofuran-2-carboxylate
SMILESCCc1ccc2oc(C(=O)Oc3ccc(F)cc3)c(C)c2c1
InChIInChI=1S/C18H15FO3/c1-3-12-4-9-16-15(10-12)11(2)17(22-16)18(20)21-14-7-5-13(19)6-8-14/h4-10H,3H2,1-2H3
InChIKeyWPBXZFRBLOVOKG-UHFFFAOYSA-N
MW298.31 g/mol
LogP4.66
Rot. Bonds3

About (4-fluorophenyl) 5-ethyl-3-methyl-1-benzofuran-2-carboxylate

(4-fluorophenyl) 5-ethyl-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 2964614) has the molecular formula C18H15FO3 and a molecular weight of 298.31 g/mol. Its IUPAC name is (4-fluorophenyl) 5-ethyl-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) 5-ethyl-3-methyl-1-benzofuran-2-carboxylate
PubChem CID2964614
Molecular FormulaC18H15FO3
Molecular Weight298.31 g/mol
Exact Mass298.10
IUPAC Name(4-fluorophenyl) 5-ethyl-3-methyl-1-benzofuran-2-carboxylate
SMILESCCc1ccc2oc(C(=O)Oc3ccc(F)cc3)c(C)c2c1
InChIInChI=1S/C18H15FO3/c1-3-12-4-9-16-15(10-12)11(2)17(22-16)18(20)21-14-7-5-13(19)6-8-14/h4-10H,3H2,1-2H3
InChIKeyWPBXZFRBLOVOKG-UHFFFAOYSA-N
XLogP4.66
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methoxycarbonylphenyl) 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 18280346
1-(5-ethyl-3-methyl-1-benzofuran-2-yl)ethanone
CID 43155112
(4-fluorophenyl) 2-(5-ethyl-1-benzofuran-3-yl)acetate
CID 18860513
5-ethoxy-N-[2-(4-fluorophenyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 9080704
N-tert-butyl-5-ethyl-3-methyl-1-benzofuran-2-carboxamide
CID 19241054
5-ethyl-N-(2-hydroxyethyl)-3-methyl-1-benzofuran-2-carboxamide
CID 102534716
5-ethyl-3-methyl-N-(2-methylpropyl)-1-benzofuran-2-carboxamide
CID 19241055
[4-(2-methoxy-2-oxoethyl)phenyl] 3-methyl-1-benzofuran-2-carboxylate
CID 8868141
[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate
CID 19129435
N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 8960631
5-ethyl-3-methyl-N-(4-pentoxyphenyl)-1-benzofuran-2-carboxamide
CID 19241097
[2-(4-fluoroanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7270348

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 5-ethyl-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of (4-fluorophenyl) 5-ethyl-3-methyl-1-benzofuran-2-carboxylate (CID 2964614) is (4-fluorophenyl) 5-ethyl-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for (4-fluorophenyl) 5-ethyl-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for (4-fluorophenyl) 5-ethyl-3-methyl-1-benzofuran-2-carboxylate is CCc1ccc2oc(C(=O)Oc3ccc(F)cc3)c(C)c2c1.
What is the InChIKey of (4-fluorophenyl) 5-ethyl-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is WPBXZFRBLOVOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FO3/c1-3-12-4-9-16-15(10-12)11(2)17(22-16)18(20)21-14-7-5-13(19)6-8-14/h4-10H,3H2,1-2H3.
What are the key properties of (4-fluorophenyl) 5-ethyl-3-methyl-1-benzofuran-2-carboxylate?
(4-fluorophenyl) 5-ethyl-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 298.31 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 5-ethyl-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 2964614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).