3-[4-[(4-chlorophenyl)methylideneamino]phenyl]-2-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]quinazolin-4-one

C31H22ClN3O3 — CID 10052375

IUPAC3-[4-[(4-chlorophenyl)methylideneamino]phenyl]-2-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]quinazolin-4-one
SMILESCOc1ccc(C(=O)/C=C/c2nc3ccccc3c(=O)n2-c2ccc(/N=C/c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C31H22ClN3O3/c1-38-26-16-8-22(9-17-26)29(36)18-19-30-34-28-5-3-2-4-27(28)31(37)35(30)25-14-12-24(13-15-25)33-20-21-6-10-23(32)11-7-21/h2-20H,1H3/b19-18+,33-20+
InChIKeyPJTFMMDSNWMQNP-OUKPXYSLSA-N
MW519.99 g/mol
LogP6.69
Rot. Bonds7

About 3-[4-[(4-chlorophenyl)methylideneamino]phenyl]-2-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]quinazolin-4-one

3-[4-[(4-chlorophenyl)methylideneamino]phenyl]-2-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]quinazolin-4-one (PubChem CID 10052375) has the molecular formula C31H22ClN3O3 and a molecular weight of 519.99 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenyl)methylideneamino]phenyl]-2-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[4-[(4-chlorophenyl)methylideneamino]phenyl]-2-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]quinazolin-4-one
PubChem CID10052375
Molecular FormulaC31H22ClN3O3
Molecular Weight519.99 g/mol
Exact Mass519.13
IUPAC Name3-[4-[(4-chlorophenyl)methylideneamino]phenyl]-2-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]quinazolin-4-one
SMILESCOc1ccc(C(=O)/C=C/c2nc3ccccc3c(=O)n2-c2ccc(/N=C/c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C31H22ClN3O3/c1-38-26-16-8-22(9-17-26)29(36)18-19-30-34-28-5-3-2-4-27(28)31(37)35(30)25-14-12-24(13-15-25)33-20-21-6-10-23(32)11-7-21/h2-20H,1H3/b19-18+,33-20+
InChIKeyPJTFMMDSNWMQNP-OUKPXYSLSA-N
XLogP6.69
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.99
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-methoxyphenyl)ethenyl]-3-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]quinazolin-4-one
CID 71960265
3-(4-methoxyphenyl)-2-[(E)-2-phenylethenyl]quinazolin-4-one
CID 5336410
2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one
CID 5379493
3-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-one
CID 2978952
methyl 4-[2-[2-(3,4-difluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoate
CID 6616536
2-[(E)-2-[2-(4-chlorophenyl)-1H-indol-3-yl]ethenyl]-3-(4-methoxyphenyl)quinazolin-4-one
CID 6435974
6-iodo-2-[(4-methoxyphenyl)iminomethyl]-3-phenylquinazolin-4-one
CID 46855601
4-[2-[(Z)-2-(4-hydroxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
CID 135419107
(E)-1-[2-(4-chlorophenyl)-1-phenylbenzimidazol-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 10600234
3-(4-chlorophenyl)-2-[(E)-2-(2-hydroxy-3-methylphenyl)ethenyl]quinazolin-4-one
CID 143457841
2-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-3-(4-methoxyphenyl)quinazolin-4-one
CID 92967429
(E)-N-[(Z)-[4-[4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]phenyl]methylideneamino]-3-phenylprop-2-enamide
CID 6449263

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-chlorophenyl)methylideneamino]phenyl]-2-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]quinazolin-4-one?
The IUPAC name of 3-[4-[(4-chlorophenyl)methylideneamino]phenyl]-2-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]quinazolin-4-one (CID 10052375) is 3-[4-[(4-chlorophenyl)methylideneamino]phenyl]-2-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]quinazolin-4-one.
What is the SMILES notation for 3-[4-[(4-chlorophenyl)methylideneamino]phenyl]-2-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]quinazolin-4-one?
The canonical SMILES for 3-[4-[(4-chlorophenyl)methylideneamino]phenyl]-2-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]quinazolin-4-one is COc1ccc(C(=O)/C=C/c2nc3ccccc3c(=O)n2-c2ccc(/N=C/c3ccc(Cl)cc3)cc2)cc1.
What is the InChIKey of 3-[4-[(4-chlorophenyl)methylideneamino]phenyl]-2-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]quinazolin-4-one?
The InChIKey is PJTFMMDSNWMQNP-OUKPXYSLSA-N. The full InChI is InChI=1S/C31H22ClN3O3/c1-38-26-16-8-22(9-17-26)29(36)18-19-30-34-28-5-3-2-4-27(28)31(37)35(30)25-14-12-24(13-15-25)33-20-21-6-10-23(32)11-7-21/h2-20H,1H3/b19-18+,33-20+.
What are the key properties of 3-[4-[(4-chlorophenyl)methylideneamino]phenyl]-2-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]quinazolin-4-one?
3-[4-[(4-chlorophenyl)methylideneamino]phenyl]-2-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]quinazolin-4-one has a molecular weight of 519.99 g/mol, XLogP of 6.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-chlorophenyl)methylideneamino]phenyl]-2-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]quinazolin-4-one is sourced from PubChem (CID 10052375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).