6-(3-chloroanilino)-4-ethyl-1-methyl-4-phenyl-3,1-benzoxazin-2-one

C23H21ClN2O2 — CID 11176845

IUPAC6-(3-chloroanilino)-4-ethyl-1-methyl-4-phenyl-3,1-benzoxazin-2-one
SMILESCCC1(c2ccccc2)OC(=O)N(C)c2ccc(Nc3cccc(Cl)c3)cc21
InChIInChI=1S/C23H21ClN2O2/c1-3-23(16-8-5-4-6-9-16)20-15-19(25-18-11-7-10-17(24)14-18)12-13-21(20)26(2)22(27)28-23/h4-15,25H,3H2,1-2H3
InChIKeyDHJCENVWNNUPCR-UHFFFAOYSA-N
MW392.89 g/mol
LogP6.32
Rot. Bonds4

About 6-(3-chloroanilino)-4-ethyl-1-methyl-4-phenyl-3,1-benzoxazin-2-one

6-(3-chloroanilino)-4-ethyl-1-methyl-4-phenyl-3,1-benzoxazin-2-one (PubChem CID 11176845) has the molecular formula C23H21ClN2O2 and a molecular weight of 392.89 g/mol. Its IUPAC name is 6-(3-chloroanilino)-4-ethyl-1-methyl-4-phenyl-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-(3-chloroanilino)-4-ethyl-1-methyl-4-phenyl-3,1-benzoxazin-2-one
PubChem CID11176845
Molecular FormulaC23H21ClN2O2
Molecular Weight392.89 g/mol
Exact Mass392.13
IUPAC Name6-(3-chloroanilino)-4-ethyl-1-methyl-4-phenyl-3,1-benzoxazin-2-one
SMILESCCC1(c2ccccc2)OC(=O)N(C)c2ccc(Nc3cccc(Cl)c3)cc21
InChIInChI=1S/C23H21ClN2O2/c1-3-23(16-8-5-4-6-9-16)20-15-19(25-18-11-7-10-17(24)14-18)12-13-21(20)26(2)22(27)28-23/h4-15,25H,3H2,1-2H3
InChIKeyDHJCENVWNNUPCR-UHFFFAOYSA-N
XLogP6.32
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.89
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloroanilino)-4-ethyl-1-methyl-4-phenyl-3,1-benzoxazin-2-one?
The IUPAC name of 6-(3-chloroanilino)-4-ethyl-1-methyl-4-phenyl-3,1-benzoxazin-2-one (CID 11176845) is 6-(3-chloroanilino)-4-ethyl-1-methyl-4-phenyl-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-(3-chloroanilino)-4-ethyl-1-methyl-4-phenyl-3,1-benzoxazin-2-one?
The canonical SMILES for 6-(3-chloroanilino)-4-ethyl-1-methyl-4-phenyl-3,1-benzoxazin-2-one is CCC1(c2ccccc2)OC(=O)N(C)c2ccc(Nc3cccc(Cl)c3)cc21.
What is the InChIKey of 6-(3-chloroanilino)-4-ethyl-1-methyl-4-phenyl-3,1-benzoxazin-2-one?
The InChIKey is DHJCENVWNNUPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O2/c1-3-23(16-8-5-4-6-9-16)20-15-19(25-18-11-7-10-17(24)14-18)12-13-21(20)26(2)22(27)28-23/h4-15,25H,3H2,1-2H3.
What are the key properties of 6-(3-chloroanilino)-4-ethyl-1-methyl-4-phenyl-3,1-benzoxazin-2-one?
6-(3-chloroanilino)-4-ethyl-1-methyl-4-phenyl-3,1-benzoxazin-2-one has a molecular weight of 392.89 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloroanilino)-4-ethyl-1-methyl-4-phenyl-3,1-benzoxazin-2-one is sourced from PubChem (CID 11176845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).