4-(4-methylbenzoyl)-2-phenyl-1,4-benzoxazin-3-one

C22H17NO3 — CID 5157550

IUPAC4-(4-methylbenzoyl)-2-phenyl-1,4-benzoxazin-3-one
SMILESCc1ccc(C(=O)N2C(=O)C(c3ccccc3)Oc3ccccc32)cc1
InChIInChI=1S/C22H17NO3/c1-15-11-13-17(14-12-15)21(24)23-18-9-5-6-10-19(18)26-20(22(23)25)16-7-3-2-4-8-16/h2-14,20H,1H3
InChIKeyUGBCOLSYAACMKM-UHFFFAOYSA-N
MW343.38 g/mol
LogP4.30
Rot. Bonds2

About 4-(4-methylbenzoyl)-2-phenyl-1,4-benzoxazin-3-one

4-(4-methylbenzoyl)-2-phenyl-1,4-benzoxazin-3-one (PubChem CID 5157550) has the molecular formula C22H17NO3 and a molecular weight of 343.38 g/mol. Its IUPAC name is 4-(4-methylbenzoyl)-2-phenyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(4-methylbenzoyl)-2-phenyl-1,4-benzoxazin-3-one
PubChem CID5157550
Molecular FormulaC22H17NO3
Molecular Weight343.38 g/mol
Exact Mass343.12
IUPAC Name4-(4-methylbenzoyl)-2-phenyl-1,4-benzoxazin-3-one
SMILESCc1ccc(C(=O)N2C(=O)C(c3ccccc3)Oc3ccccc32)cc1
InChIInChI=1S/C22H17NO3/c1-15-11-13-17(14-12-15)21(24)23-18-9-5-6-10-19(18)26-20(22(23)25)16-7-3-2-4-8-16/h2-14,20H,1H3
InChIKeyUGBCOLSYAACMKM-UHFFFAOYSA-N
XLogP4.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylbenzoyl)-2-phenyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-(4-methylbenzoyl)-2-phenyl-1,4-benzoxazin-3-one (CID 5157550) is 4-(4-methylbenzoyl)-2-phenyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(4-methylbenzoyl)-2-phenyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(4-methylbenzoyl)-2-phenyl-1,4-benzoxazin-3-one is Cc1ccc(C(=O)N2C(=O)C(c3ccccc3)Oc3ccccc32)cc1.
What is the InChIKey of 4-(4-methylbenzoyl)-2-phenyl-1,4-benzoxazin-3-one?
The InChIKey is UGBCOLSYAACMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO3/c1-15-11-13-17(14-12-15)21(24)23-18-9-5-6-10-19(18)26-20(22(23)25)16-7-3-2-4-8-16/h2-14,20H,1H3.
What are the key properties of 4-(4-methylbenzoyl)-2-phenyl-1,4-benzoxazin-3-one?
4-(4-methylbenzoyl)-2-phenyl-1,4-benzoxazin-3-one has a molecular weight of 343.38 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylbenzoyl)-2-phenyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 5157550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).