4-[2-(3-chlorophenyl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one

C18H16ClNO3 — CID 649178

IUPAC4-[2-(3-chlorophenyl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)N(CC(=O)c1cccc(Cl)c1)C(=O)C(C)O2
InChIInChI=1S/C18H16ClNO3/c1-11-6-7-17-15(8-11)20(18(22)12(2)23-17)10-16(21)13-4-3-5-14(19)9-13/h3-9,12H,10H2,1-2H3
InChIKeyFILUZDUKTHBOIP-UHFFFAOYSA-N
MW329.78 g/mol
LogP3.65
Rot. Bonds3

About 4-[2-(3-chlorophenyl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one

4-[2-(3-chlorophenyl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one (PubChem CID 649178) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is 4-[2-(3-chlorophenyl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-(3-chlorophenyl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one
PubChem CID649178
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name4-[2-(3-chlorophenyl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)N(CC(=O)c1cccc(Cl)c1)C(=O)C(C)O2
InChIInChI=1S/C18H16ClNO3/c1-11-6-7-17-15(8-11)20(18(22)12(2)23-17)10-16(21)13-4-3-5-14(19)9-13/h3-9,12H,10H2,1-2H3
InChIKeyFILUZDUKTHBOIP-UHFFFAOYSA-N
XLogP3.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chlorophenyl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-(3-chlorophenyl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one (CID 649178) is 4-[2-(3-chlorophenyl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-(3-chlorophenyl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-(3-chlorophenyl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one is Cc1ccc2c(c1)N(CC(=O)c1cccc(Cl)c1)C(=O)C(C)O2.
What is the InChIKey of 4-[2-(3-chlorophenyl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one?
The InChIKey is FILUZDUKTHBOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3/c1-11-6-7-17-15(8-11)20(18(22)12(2)23-17)10-16(21)13-4-3-5-14(19)9-13/h3-9,12H,10H2,1-2H3.
What are the key properties of 4-[2-(3-chlorophenyl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one?
4-[2-(3-chlorophenyl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one has a molecular weight of 329.78 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chlorophenyl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 649178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).