3-(2-chlorobenzoyl)-2-(4-methylphenyl)-2H-1,3-benzoxazin-4-one

C22H16ClNO3 — CID 3087411

IUPAC3-(2-chlorobenzoyl)-2-(4-methylphenyl)-2H-1,3-benzoxazin-4-one
SMILESCc1ccc(C2Oc3ccccc3C(=O)N2C(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C22H16ClNO3/c1-14-10-12-15(13-11-14)22-24(20(25)16-6-2-4-8-18(16)23)21(26)17-7-3-5-9-19(17)27-22/h2-13,22H,1H3
InChIKeyPEHDJWCPPPPVJP-UHFFFAOYSA-N
MW377.83 g/mol
LogP5.02
Rot. Bonds2

About 3-(2-chlorobenzoyl)-2-(4-methylphenyl)-2H-1,3-benzoxazin-4-one

3-(2-chlorobenzoyl)-2-(4-methylphenyl)-2H-1,3-benzoxazin-4-one (PubChem CID 3087411) has the molecular formula C22H16ClNO3 and a molecular weight of 377.83 g/mol. Its IUPAC name is 3-(2-chlorobenzoyl)-2-(4-methylphenyl)-2H-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name3-(2-chlorobenzoyl)-2-(4-methylphenyl)-2H-1,3-benzoxazin-4-one
PubChem CID3087411
Molecular FormulaC22H16ClNO3
Molecular Weight377.83 g/mol
Exact Mass377.08
IUPAC Name3-(2-chlorobenzoyl)-2-(4-methylphenyl)-2H-1,3-benzoxazin-4-one
SMILESCc1ccc(C2Oc3ccccc3C(=O)N2C(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C22H16ClNO3/c1-14-10-12-15(13-11-14)22-24(20(25)16-6-2-4-8-18(16)23)21(26)17-7-3-5-9-19(17)27-22/h2-13,22H,1H3
InChIKeyPEHDJWCPPPPVJP-UHFFFAOYSA-N
XLogP5.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.83
LogP ≤ 55.02
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 3-(2-chlorobenzoyl)-2-(4-methylphenyl)-2H-1,3-benzoxazin-4-one?
The IUPAC name of 3-(2-chlorobenzoyl)-2-(4-methylphenyl)-2H-1,3-benzoxazin-4-one (CID 3087411) is 3-(2-chlorobenzoyl)-2-(4-methylphenyl)-2H-1,3-benzoxazin-4-one.
What is the SMILES notation for 3-(2-chlorobenzoyl)-2-(4-methylphenyl)-2H-1,3-benzoxazin-4-one?
The canonical SMILES for 3-(2-chlorobenzoyl)-2-(4-methylphenyl)-2H-1,3-benzoxazin-4-one is Cc1ccc(C2Oc3ccccc3C(=O)N2C(=O)c2ccccc2Cl)cc1.
What is the InChIKey of 3-(2-chlorobenzoyl)-2-(4-methylphenyl)-2H-1,3-benzoxazin-4-one?
The InChIKey is PEHDJWCPPPPVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClNO3/c1-14-10-12-15(13-11-14)22-24(20(25)16-6-2-4-8-18(16)23)21(26)17-7-3-5-9-19(17)27-22/h2-13,22H,1H3.
What are the key properties of 3-(2-chlorobenzoyl)-2-(4-methylphenyl)-2H-1,3-benzoxazin-4-one?
3-(2-chlorobenzoyl)-2-(4-methylphenyl)-2H-1,3-benzoxazin-4-one has a molecular weight of 377.83 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorobenzoyl)-2-(4-methylphenyl)-2H-1,3-benzoxazin-4-one is sourced from PubChem (CID 3087411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).