3-[3-chloro-2-(3,4-dichlorophenyl)-4-oxoazetidin-1-yl]-2-phenylquinazolin-4-one

C23H14Cl3N3O2 — CID 10814243

IUPAC3-[3-chloro-2-(3,4-dichlorophenyl)-4-oxoazetidin-1-yl]-2-phenylquinazolin-4-one
SMILESO=C1C(Cl)C(c2ccc(Cl)c(Cl)c2)N1n1c(-c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C23H14Cl3N3O2/c24-16-11-10-14(12-17(16)25)20-19(26)23(31)28(20)29-21(13-6-2-1-3-7-13)27-18-9-5-4-8-15(18)22(29)30/h1-12,19-20H
InChIKeyKTTPUBAHFAWOAL-UHFFFAOYSA-N
MW470.74 g/mol
LogP5.20
Rot. Bonds3

About 3-[3-chloro-2-(3,4-dichlorophenyl)-4-oxoazetidin-1-yl]-2-phenylquinazolin-4-one

3-[3-chloro-2-(3,4-dichlorophenyl)-4-oxoazetidin-1-yl]-2-phenylquinazolin-4-one (PubChem CID 10814243) has the molecular formula C23H14Cl3N3O2 and a molecular weight of 470.74 g/mol. Its IUPAC name is 3-[3-chloro-2-(3,4-dichlorophenyl)-4-oxoazetidin-1-yl]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[3-chloro-2-(3,4-dichlorophenyl)-4-oxoazetidin-1-yl]-2-phenylquinazolin-4-one
PubChem CID10814243
Molecular FormulaC23H14Cl3N3O2
Molecular Weight470.74 g/mol
Exact Mass469.02
IUPAC Name3-[3-chloro-2-(3,4-dichlorophenyl)-4-oxoazetidin-1-yl]-2-phenylquinazolin-4-one
SMILESO=C1C(Cl)C(c2ccc(Cl)c(Cl)c2)N1n1c(-c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C23H14Cl3N3O2/c24-16-11-10-14(12-17(16)25)20-19(26)23(31)28(20)29-21(13-6-2-1-3-7-13)27-18-9-5-4-8-15(18)22(29)30/h1-12,19-20H
InChIKeyKTTPUBAHFAWOAL-UHFFFAOYSA-N
XLogP5.20
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-(4-oxo-2-phenylquinazolin-3-yl)quinazolin-4-one
CID 11245968
3-[3,5-bis(4-oxo-2-phenylquinazolin-3-yl)phenyl]-2-phenylquinazolin-4-one
CID 121247436
3-amino-2-(4-phenylphenyl)quinazolin-4-one
CID 176686140
3-ethyl-2-phenylquinazolin-4-one
CID 12626608
3-(2-chloro-3-pyridinyl)-2-phenylquinazolin-4-one
CID 134092940
3-[(4-chlorophenyl)methoxy]-2-phenylquinazolin-4-one
CID 3774397
2-methyl-3-pyrrol-1-ylquinazolin-4-one
CID 15619789
2-chloro-N-[(4-oxo-2-phenylquinazolin-3-yl)carbamothioyl]benzamide
CID 1213092
3-(2-hydroxyethyl)-2-phenylquinazolin-4-one
CID 854542
2-[3-(4-oxo-3-phenylquinazolin-2-yl)-5-phenylphenyl]-3-phenylquinazolin-4-one
CID 121247434
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenylquinazolin-4-one
CID 121247655
8,9-dichloro-6H-benzimidazolo[2,1-b]quinazolin-12-one
CID 21489217

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-2-(3,4-dichlorophenyl)-4-oxoazetidin-1-yl]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[3-chloro-2-(3,4-dichlorophenyl)-4-oxoazetidin-1-yl]-2-phenylquinazolin-4-one (CID 10814243) is 3-[3-chloro-2-(3,4-dichlorophenyl)-4-oxoazetidin-1-yl]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[3-chloro-2-(3,4-dichlorophenyl)-4-oxoazetidin-1-yl]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[3-chloro-2-(3,4-dichlorophenyl)-4-oxoazetidin-1-yl]-2-phenylquinazolin-4-one is O=C1C(Cl)C(c2ccc(Cl)c(Cl)c2)N1n1c(-c2ccccc2)nc2ccccc2c1=O.
What is the InChIKey of 3-[3-chloro-2-(3,4-dichlorophenyl)-4-oxoazetidin-1-yl]-2-phenylquinazolin-4-one?
The InChIKey is KTTPUBAHFAWOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl3N3O2/c24-16-11-10-14(12-17(16)25)20-19(26)23(31)28(20)29-21(13-6-2-1-3-7-13)27-18-9-5-4-8-15(18)22(29)30/h1-12,19-20H.
What are the key properties of 3-[3-chloro-2-(3,4-dichlorophenyl)-4-oxoazetidin-1-yl]-2-phenylquinazolin-4-one?
3-[3-chloro-2-(3,4-dichlorophenyl)-4-oxoazetidin-1-yl]-2-phenylquinazolin-4-one has a molecular weight of 470.74 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-2-(3,4-dichlorophenyl)-4-oxoazetidin-1-yl]-2-phenylquinazolin-4-one is sourced from PubChem (CID 10814243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).