2-ethyl-4-[(4-fluorophenyl)methyl]-6-methyl-1,4-benzoxazin-3-one

C18H18FNO2 — CID 4278961

IUPAC2-ethyl-4-[(4-fluorophenyl)methyl]-6-methyl-1,4-benzoxazin-3-one
SMILESCCC1Oc2ccc(C)cc2N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C18H18FNO2/c1-3-16-18(21)20(11-13-5-7-14(19)8-6-13)15-10-12(2)4-9-17(15)22-16/h4-10,16H,3,11H2,1-2H3
InChIKeyGCDULGXALDLLRS-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.84
Rot. Bonds3

About 2-ethyl-4-[(4-fluorophenyl)methyl]-6-methyl-1,4-benzoxazin-3-one

2-ethyl-4-[(4-fluorophenyl)methyl]-6-methyl-1,4-benzoxazin-3-one (PubChem CID 4278961) has the molecular formula C18H18FNO2 and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-ethyl-4-[(4-fluorophenyl)methyl]-6-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-ethyl-4-[(4-fluorophenyl)methyl]-6-methyl-1,4-benzoxazin-3-one
PubChem CID4278961
Molecular FormulaC18H18FNO2
Molecular Weight299.35 g/mol
Exact Mass299.13
IUPAC Name2-ethyl-4-[(4-fluorophenyl)methyl]-6-methyl-1,4-benzoxazin-3-one
SMILESCCC1Oc2ccc(C)cc2N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C18H18FNO2/c1-3-16-18(21)20(11-13-5-7-14(19)8-6-13)15-10-12(2)4-9-17(15)22-16/h4-10,16H,3,11H2,1-2H3
InChIKeyGCDULGXALDLLRS-UHFFFAOYSA-N
XLogP3.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[(4-fluorophenyl)methyl]-6-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 2-ethyl-4-[(4-fluorophenyl)methyl]-6-methyl-1,4-benzoxazin-3-one (CID 4278961) is 2-ethyl-4-[(4-fluorophenyl)methyl]-6-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-ethyl-4-[(4-fluorophenyl)methyl]-6-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 2-ethyl-4-[(4-fluorophenyl)methyl]-6-methyl-1,4-benzoxazin-3-one is CCC1Oc2ccc(C)cc2N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 2-ethyl-4-[(4-fluorophenyl)methyl]-6-methyl-1,4-benzoxazin-3-one?
The InChIKey is GCDULGXALDLLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO2/c1-3-16-18(21)20(11-13-5-7-14(19)8-6-13)15-10-12(2)4-9-17(15)22-16/h4-10,16H,3,11H2,1-2H3.
What are the key properties of 2-ethyl-4-[(4-fluorophenyl)methyl]-6-methyl-1,4-benzoxazin-3-one?
2-ethyl-4-[(4-fluorophenyl)methyl]-6-methyl-1,4-benzoxazin-3-one has a molecular weight of 299.35 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(4-fluorophenyl)methyl]-6-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 4278961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).