3-benzyl-6-chloro-2-phenyl-2H-1,3-benzoxazin-4-one

C21H16ClNO2 — CID 177490374

IUPAC3-benzyl-6-chloro-2-phenyl-2H-1,3-benzoxazin-4-one
SMILESO=C1c2cc(Cl)ccc2OC(c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C21H16ClNO2/c22-17-11-12-19-18(13-17)20(24)23(14-15-7-3-1-4-8-15)21(25-19)16-9-5-2-6-10-16/h1-13,21H,14H2
InChIKeyBENRWHAJMCEBBR-UHFFFAOYSA-N
MW349.82 g/mol
LogP5.07
Rot. Bonds3

About 3-benzyl-6-chloro-2-phenyl-2H-1,3-benzoxazin-4-one

3-benzyl-6-chloro-2-phenyl-2H-1,3-benzoxazin-4-one (PubChem CID 177490374) has the molecular formula C21H16ClNO2 and a molecular weight of 349.82 g/mol. Its IUPAC name is 3-benzyl-6-chloro-2-phenyl-2H-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name3-benzyl-6-chloro-2-phenyl-2H-1,3-benzoxazin-4-one
PubChem CID177490374
Molecular FormulaC21H16ClNO2
Molecular Weight349.82 g/mol
Exact Mass349.09
IUPAC Name3-benzyl-6-chloro-2-phenyl-2H-1,3-benzoxazin-4-one
SMILESO=C1c2cc(Cl)ccc2OC(c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C21H16ClNO2/c22-17-11-12-19-18(13-17)20(24)23(14-15-7-3-1-4-8-15)21(25-19)16-9-5-2-6-10-16/h1-13,21H,14H2
InChIKeyBENRWHAJMCEBBR-UHFFFAOYSA-N
XLogP5.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.82
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-chloro-2-phenyl-2H-1,3-benzoxazin-4-one?
The IUPAC name of 3-benzyl-6-chloro-2-phenyl-2H-1,3-benzoxazin-4-one (CID 177490374) is 3-benzyl-6-chloro-2-phenyl-2H-1,3-benzoxazin-4-one.
What is the SMILES notation for 3-benzyl-6-chloro-2-phenyl-2H-1,3-benzoxazin-4-one?
The canonical SMILES for 3-benzyl-6-chloro-2-phenyl-2H-1,3-benzoxazin-4-one is O=C1c2cc(Cl)ccc2OC(c2ccccc2)N1Cc1ccccc1.
What is the InChIKey of 3-benzyl-6-chloro-2-phenyl-2H-1,3-benzoxazin-4-one?
The InChIKey is BENRWHAJMCEBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO2/c22-17-11-12-19-18(13-17)20(24)23(14-15-7-3-1-4-8-15)21(25-19)16-9-5-2-6-10-16/h1-13,21H,14H2.
What are the key properties of 3-benzyl-6-chloro-2-phenyl-2H-1,3-benzoxazin-4-one?
3-benzyl-6-chloro-2-phenyl-2H-1,3-benzoxazin-4-one has a molecular weight of 349.82 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-chloro-2-phenyl-2H-1,3-benzoxazin-4-one is sourced from PubChem (CID 177490374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).