(2S)-1-benzoyl-2-(3-chlorophenyl)-2H-3,1-benzoxazin-4-one

C21H14ClNO3 — CID 1049886

IUPAC(2S)-1-benzoyl-2-(3-chlorophenyl)-2H-3,1-benzoxazin-4-one
SMILESO=C1O[C@@H](c2cccc(Cl)c2)N(C(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C21H14ClNO3/c22-16-10-6-9-15(13-16)20-23(19(24)14-7-2-1-3-8-14)18-12-5-4-11-17(18)21(25)26-20/h1-13,20H/t20-/m0/s1
InChIKeyOAMVURQOMPYUAE-FQEVSTJZSA-N
MW363.80 g/mol
LogP4.86
Rot. Bonds2

About (2S)-1-benzoyl-2-(3-chlorophenyl)-2H-3,1-benzoxazin-4-one

(2S)-1-benzoyl-2-(3-chlorophenyl)-2H-3,1-benzoxazin-4-one (PubChem CID 1049886) has the molecular formula C21H14ClNO3 and a molecular weight of 363.80 g/mol. Its IUPAC name is (2S)-1-benzoyl-2-(3-chlorophenyl)-2H-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name(2S)-1-benzoyl-2-(3-chlorophenyl)-2H-3,1-benzoxazin-4-one
PubChem CID1049886
Molecular FormulaC21H14ClNO3
Molecular Weight363.80 g/mol
Exact Mass363.07
IUPAC Name(2S)-1-benzoyl-2-(3-chlorophenyl)-2H-3,1-benzoxazin-4-one
SMILESO=C1O[C@@H](c2cccc(Cl)c2)N(C(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C21H14ClNO3/c22-16-10-6-9-15(13-16)20-23(19(24)14-7-2-1-3-8-14)18-12-5-4-11-17(18)21(25)26-20/h1-13,20H/t20-/m0/s1
InChIKeyOAMVURQOMPYUAE-FQEVSTJZSA-N
XLogP4.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzoyl-2-(3-chlorophenyl)-2H-3,1-benzoxazin-4-one?
The IUPAC name of (2S)-1-benzoyl-2-(3-chlorophenyl)-2H-3,1-benzoxazin-4-one (CID 1049886) is (2S)-1-benzoyl-2-(3-chlorophenyl)-2H-3,1-benzoxazin-4-one.
What is the SMILES notation for (2S)-1-benzoyl-2-(3-chlorophenyl)-2H-3,1-benzoxazin-4-one?
The canonical SMILES for (2S)-1-benzoyl-2-(3-chlorophenyl)-2H-3,1-benzoxazin-4-one is O=C1O[C@@H](c2cccc(Cl)c2)N(C(=O)c2ccccc2)c2ccccc21.
What is the InChIKey of (2S)-1-benzoyl-2-(3-chlorophenyl)-2H-3,1-benzoxazin-4-one?
The InChIKey is OAMVURQOMPYUAE-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H14ClNO3/c22-16-10-6-9-15(13-16)20-23(19(24)14-7-2-1-3-8-14)18-12-5-4-11-17(18)21(25)26-20/h1-13,20H/t20-/m0/s1.
What are the key properties of (2S)-1-benzoyl-2-(3-chlorophenyl)-2H-3,1-benzoxazin-4-one?
(2S)-1-benzoyl-2-(3-chlorophenyl)-2H-3,1-benzoxazin-4-one has a molecular weight of 363.80 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzoyl-2-(3-chlorophenyl)-2H-3,1-benzoxazin-4-one is sourced from PubChem (CID 1049886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).