(4S)-4-phenacyl-3-phenyl-4H-1,3-benzoxazin-2-one

C22H17NO3 — CID 138971729

IUPAC(4S)-4-phenacyl-3-phenyl-4H-1,3-benzoxazin-2-one
SMILESO=C(C[C@H]1c2ccccc2OC(=O)N1c1ccccc1)c1ccccc1
InChIInChI=1S/C22H17NO3/c24-20(16-9-3-1-4-10-16)15-19-18-13-7-8-14-21(18)26-22(25)23(19)17-11-5-2-6-12-17/h1-14,19H,15H2/t19-/m0/s1
InChIKeyIDEXFCDJFPFDSV-IBGZPJMESA-N
MW343.38 g/mol
LogP5.02
Rot. Bonds4

About (4S)-4-phenacyl-3-phenyl-4H-1,3-benzoxazin-2-one

(4S)-4-phenacyl-3-phenyl-4H-1,3-benzoxazin-2-one (PubChem CID 138971729) has the molecular formula C22H17NO3 and a molecular weight of 343.38 g/mol. Its IUPAC name is (4S)-4-phenacyl-3-phenyl-4H-1,3-benzoxazin-2-one.

Molecular Properties

Compound Name(4S)-4-phenacyl-3-phenyl-4H-1,3-benzoxazin-2-one
PubChem CID138971729
Molecular FormulaC22H17NO3
Molecular Weight343.38 g/mol
Exact Mass343.12
IUPAC Name(4S)-4-phenacyl-3-phenyl-4H-1,3-benzoxazin-2-one
SMILESO=C(C[C@H]1c2ccccc2OC(=O)N1c1ccccc1)c1ccccc1
InChIInChI=1S/C22H17NO3/c24-20(16-9-3-1-4-10-16)15-19-18-13-7-8-14-21(18)26-22(25)23(19)17-11-5-2-6-12-17/h1-14,19H,15H2/t19-/m0/s1
InChIKeyIDEXFCDJFPFDSV-IBGZPJMESA-N
XLogP5.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.38
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-phenacyl-3-phenyl-4H-1,3-benzoxazin-2-one?
The IUPAC name of (4S)-4-phenacyl-3-phenyl-4H-1,3-benzoxazin-2-one (CID 138971729) is (4S)-4-phenacyl-3-phenyl-4H-1,3-benzoxazin-2-one.
What is the SMILES notation for (4S)-4-phenacyl-3-phenyl-4H-1,3-benzoxazin-2-one?
The canonical SMILES for (4S)-4-phenacyl-3-phenyl-4H-1,3-benzoxazin-2-one is O=C(C[C@H]1c2ccccc2OC(=O)N1c1ccccc1)c1ccccc1.
What is the InChIKey of (4S)-4-phenacyl-3-phenyl-4H-1,3-benzoxazin-2-one?
The InChIKey is IDEXFCDJFPFDSV-IBGZPJMESA-N. The full InChI is InChI=1S/C22H17NO3/c24-20(16-9-3-1-4-10-16)15-19-18-13-7-8-14-21(18)26-22(25)23(19)17-11-5-2-6-12-17/h1-14,19H,15H2/t19-/m0/s1.
What are the key properties of (4S)-4-phenacyl-3-phenyl-4H-1,3-benzoxazin-2-one?
(4S)-4-phenacyl-3-phenyl-4H-1,3-benzoxazin-2-one has a molecular weight of 343.38 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-phenacyl-3-phenyl-4H-1,3-benzoxazin-2-one is sourced from PubChem (CID 138971729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).