N-[1-(4-fluorophenyl)ethyl]-N,3,6,6-tetramethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

C21H24FNO3 — CID 42961958

IUPACN-[1-(4-fluorophenyl)ethyl]-N,3,6,6-tetramethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N(C)C(C)c2ccc(F)cc2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C21H24FNO3/c1-12-18-16(24)10-21(3,4)11-17(18)26-19(12)20(25)23(5)13(2)14-6-8-15(22)9-7-14/h6-9,13H,10-11H2,1-5H3
InChIKeyQBEKJKQSUDQGLE-UHFFFAOYSA-N
MW357.43 g/mol
LogP4.72
Rot. Bonds3

About N-[1-(4-fluorophenyl)ethyl]-N,3,6,6-tetramethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

N-[1-(4-fluorophenyl)ethyl]-N,3,6,6-tetramethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 42961958) has the molecular formula C21H24FNO3 and a molecular weight of 357.43 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)ethyl]-N,3,6,6-tetramethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)ethyl]-N,3,6,6-tetramethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID42961958
Molecular FormulaC21H24FNO3
Molecular Weight357.43 g/mol
Exact Mass357.17
IUPAC NameN-[1-(4-fluorophenyl)ethyl]-N,3,6,6-tetramethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N(C)C(C)c2ccc(F)cc2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C21H24FNO3/c1-12-18-16(24)10-21(3,4)11-17(18)26-19(12)20(25)23(5)13(2)14-6-8-15(22)9-7-14/h6-9,13H,10-11H2,1-5H3
InChIKeyQBEKJKQSUDQGLE-UHFFFAOYSA-N
XLogP4.72
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)ethyl]-N,3,6,6-tetramethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[1-(4-fluorophenyl)ethyl]-N,3,6,6-tetramethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (CID 42961958) is N-[1-(4-fluorophenyl)ethyl]-N,3,6,6-tetramethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)ethyl]-N,3,6,6-tetramethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[1-(4-fluorophenyl)ethyl]-N,3,6,6-tetramethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is Cc1c(C(=O)N(C)C(C)c2ccc(F)cc2)oc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of N-[1-(4-fluorophenyl)ethyl]-N,3,6,6-tetramethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is QBEKJKQSUDQGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO3/c1-12-18-16(24)10-21(3,4)11-17(18)26-19(12)20(25)23(5)13(2)14-6-8-15(22)9-7-14/h6-9,13H,10-11H2,1-5H3.
What are the key properties of N-[1-(4-fluorophenyl)ethyl]-N,3,6,6-tetramethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
N-[1-(4-fluorophenyl)ethyl]-N,3,6,6-tetramethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 357.43 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)ethyl]-N,3,6,6-tetramethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 42961958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).