2-(4-chloroanilino)-3-[(triphenyl-λ5-phosphanylidene)amino]quinazolin-4-one

C32H24ClN4OP — CID 11318793

IUPAC2-(4-chloroanilino)-3-[(triphenyl-λ5-phosphanylidene)amino]quinazolin-4-one
SMILESO=c1c2ccccc2nc(Nc2ccc(Cl)cc2)n1N=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H24ClN4OP/c33-24-20-22-25(23-21-24)34-32-35-30-19-11-10-18-29(30)31(38)37(32)36-39(26-12-4-1-5-13-26,27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-23H,(H,34,35)
InChIKeyXOUSMBZBACCIGU-UHFFFAOYSA-N
MW547.00 g/mol
LogP6.73
Rot. Bonds6

About 2-(4-chloroanilino)-3-[(triphenyl-λ5-phosphanylidene)amino]quinazolin-4-one

2-(4-chloroanilino)-3-[(triphenyl-λ5-phosphanylidene)amino]quinazolin-4-one (PubChem CID 11318793) has the molecular formula C32H24ClN4OP and a molecular weight of 547.00 g/mol. Its IUPAC name is 2-(4-chloroanilino)-3-[(triphenyl-λ5-phosphanylidene)amino]quinazolin-4-one.

Molecular Properties

Compound Name2-(4-chloroanilino)-3-[(triphenyl-λ5-phosphanylidene)amino]quinazolin-4-one
PubChem CID11318793
Molecular FormulaC32H24ClN4OP
Molecular Weight547.00 g/mol
Exact Mass546.14
IUPAC Name2-(4-chloroanilino)-3-[(triphenyl-λ5-phosphanylidene)amino]quinazolin-4-one
SMILESO=c1c2ccccc2nc(Nc2ccc(Cl)cc2)n1N=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H24ClN4OP/c33-24-20-22-25(23-21-24)34-32-35-30-19-11-10-18-29(30)31(38)37(32)36-39(26-12-4-1-5-13-26,27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-23H,(H,34,35)
InChIKeyXOUSMBZBACCIGU-UHFFFAOYSA-N
XLogP6.73
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.00
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloroanilino)-3-(phenyliminomethylideneamino)quinazolin-4-one
CID 11165130
2-(4-chloroanilino)-3-(2-hydroxyethyl)quinazolin-4-one
CID 74766058
2-(4-methylanilino)-3-[(triphenyl-λ5-phosphanylidene)amino]-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 44542607
2-(4-chloroanilino)-3-(4-chlorophenyl)-[1,2,4]triazolo[5,1-b]quinazolin-9-one
CID 11339207
6-(4-chloroanilino)-3-(4-methylphenyl)-[1,2,4]triazino[2,3-c]quinazolin-2-one
CID 71912955
6-(4-chloroanilino)-3-thiophen-2-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one
CID 71912917
N-(4-chlorophenyl)-1-ethylbenzimidazol-2-amine
CID 924403
2-[(2Z)-2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-ethylquinazolin-4-one
CID 8983439
2-chloro-N-(4-chlorophenyl)quinazolin-4-amine
CID 22692704
2-anilino-3-propylquinazolin-4-one
CID 10901968
2-[(2Z)-2-[1-(4-chlorophenyl)propylidene]hydrazinyl]-3-ethylquinazolin-4-one
CID 8983579
2-[2-(4-chloroanilino)-4-methyl-1,3-thiazol-5-yl]-3-phenylquinazolin-4-one
CID 42631932

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-3-[(triphenyl-λ5-phosphanylidene)amino]quinazolin-4-one?
The IUPAC name of 2-(4-chloroanilino)-3-[(triphenyl-λ5-phosphanylidene)amino]quinazolin-4-one (CID 11318793) is 2-(4-chloroanilino)-3-[(triphenyl-λ5-phosphanylidene)amino]quinazolin-4-one.
What is the SMILES notation for 2-(4-chloroanilino)-3-[(triphenyl-λ5-phosphanylidene)amino]quinazolin-4-one?
The canonical SMILES for 2-(4-chloroanilino)-3-[(triphenyl-λ5-phosphanylidene)amino]quinazolin-4-one is O=c1c2ccccc2nc(Nc2ccc(Cl)cc2)n1N=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(4-chloroanilino)-3-[(triphenyl-λ5-phosphanylidene)amino]quinazolin-4-one?
The InChIKey is XOUSMBZBACCIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24ClN4OP/c33-24-20-22-25(23-21-24)34-32-35-30-19-11-10-18-29(30)31(38)37(32)36-39(26-12-4-1-5-13-26,27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-23H,(H,34,35).
What are the key properties of 2-(4-chloroanilino)-3-[(triphenyl-λ5-phosphanylidene)amino]quinazolin-4-one?
2-(4-chloroanilino)-3-[(triphenyl-λ5-phosphanylidene)amino]quinazolin-4-one has a molecular weight of 547.00 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-3-[(triphenyl-λ5-phosphanylidene)amino]quinazolin-4-one is sourced from PubChem (CID 11318793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).