[2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate

C31H22ClN3O3 — CID 126148859

IUPAC[2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCc1cccc(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2OC(=O)/C=C/c2ccc(Cl)cc2)c1
InChIInChI=1S/C31H22ClN3O3/c1-21-7-6-9-23(19-21)30-34-27-11-4-3-10-26(27)31(37)35(30)33-20-24-8-2-5-12-28(24)38-29(36)18-15-22-13-16-25(32)17-14-22/h2-20H,1H3/b18-15+,33-20?
InChIKeyLWBOMWJFXODNKQ-HMKBXDSHSA-N
MW519.99 g/mol
LogP6.53
Rot. Bonds6

About [2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate

[2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 126148859) has the molecular formula C31H22ClN3O3 and a molecular weight of 519.99 g/mol. Its IUPAC name is [2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID126148859
Molecular FormulaC31H22ClN3O3
Molecular Weight519.99 g/mol
Exact Mass519.13
IUPAC Name[2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCc1cccc(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2OC(=O)/C=C/c2ccc(Cl)cc2)c1
InChIInChI=1S/C31H22ClN3O3/c1-21-7-6-9-23(19-21)30-34-27-11-4-3-10-26(27)31(37)35(30)33-20-24-8-2-5-12-28(24)38-29(36)18-15-22-13-16-25(32)17-14-22/h2-20H,1H3/b18-15+,33-20?
InChIKeyLWBOMWJFXODNKQ-HMKBXDSHSA-N
XLogP6.53
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.99
LogP ≤ 56.53
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-bromo-2-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126131388
[2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-nitrobenzoate
CID 126130782
[2,4-dibromo-6-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126152949
[2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 126413416
[4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] 4-chlorobenzoate
CID 126412173
3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126405167
[2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 126147827
[2-[(2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 126150630
[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 126138740
[2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate
CID 126152004
3-[(4-chlorophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126300832
[2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126130438

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate (CID 126148859) is [2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate is Cc1cccc(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2OC(=O)/C=C/c2ccc(Cl)cc2)c1.
What is the InChIKey of [2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is LWBOMWJFXODNKQ-HMKBXDSHSA-N. The full InChI is InChI=1S/C31H22ClN3O3/c1-21-7-6-9-23(19-21)30-34-27-11-4-3-10-26(27)31(37)35(30)33-20-24-8-2-5-12-28(24)38-29(36)18-15-22-13-16-25(32)17-14-22/h2-20H,1H3/b18-15+,33-20?.
What are the key properties of [2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
[2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 519.99 g/mol, XLogP of 6.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 126148859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).