[4-bromo-2-[[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]iminomethyl]phenyl] 4-chlorobenzoate

C31H23BrClN3O6 — CID 126136201

IUPAC[4-bromo-2-[[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]iminomethyl]phenyl] 4-chlorobenzoate
SMILESCOc1cc(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2)cc(OC)c1OC
InChIInChI=1S/C31H23BrClN3O6/c1-39-26-15-19(16-27(40-2)28(26)41-3)29-35-24-7-5-4-6-23(24)30(37)36(29)34-17-20-14-21(32)10-13-25(20)42-31(38)18-8-11-22(33)12-9-18/h4-17H,1-3H3
InChIKeyVJXQLMUJLQCPBO-UHFFFAOYSA-N
MW648.90 g/mol
LogP6.61
Rot. Bonds8

About [4-bromo-2-[[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]iminomethyl]phenyl] 4-chlorobenzoate

[4-bromo-2-[[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]iminomethyl]phenyl] 4-chlorobenzoate (PubChem CID 126136201) has the molecular formula C31H23BrClN3O6 and a molecular weight of 648.90 g/mol. Its IUPAC name is [4-bromo-2-[[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]iminomethyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]iminomethyl]phenyl] 4-chlorobenzoate
PubChem CID126136201
Molecular FormulaC31H23BrClN3O6
Molecular Weight648.90 g/mol
Exact Mass647.05
IUPAC Name[4-bromo-2-[[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]iminomethyl]phenyl] 4-chlorobenzoate
SMILESCOc1cc(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2)cc(OC)c1OC
InChIInChI=1S/C31H23BrClN3O6/c1-39-26-15-19(16-27(40-2)28(26)41-3)29-35-24-7-5-4-6-23(24)30(37)36(29)34-17-20-14-21(32)10-13-25(20)42-31(38)18-8-11-22(33)12-9-18/h4-17H,1-3H3
InChIKeyVJXQLMUJLQCPBO-UHFFFAOYSA-N
XLogP6.61
TPSA101.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.90
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-bromo-2-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126143591
[4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126135198
[2,4-dibromo-6-[[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]iminomethyl]phenyl] benzoate
CID 126150158
[4-bromo-2-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate
CID 126151305
[4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] 4-chlorobenzoate
CID 126412173
[4-bromo-2-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate
CID 126148597
[2-[[2-(4-bromophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126131532
[4-bromo-2-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126131388
[2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate
CID 126152004
[4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 126154072
[4-bromo-2-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 126138681
[2,4-dibromo-6-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate
CID 126141252

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]iminomethyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [4-bromo-2-[[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]iminomethyl]phenyl] 4-chlorobenzoate (CID 126136201) is [4-bromo-2-[[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]iminomethyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-bromo-2-[[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]iminomethyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [4-bromo-2-[[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]iminomethyl]phenyl] 4-chlorobenzoate is COc1cc(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2)cc(OC)c1OC.
What is the InChIKey of [4-bromo-2-[[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]iminomethyl]phenyl] 4-chlorobenzoate?
The InChIKey is VJXQLMUJLQCPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23BrClN3O6/c1-39-26-15-19(16-27(40-2)28(26)41-3)29-35-24-7-5-4-6-23(24)30(37)36(29)34-17-20-14-21(32)10-13-25(20)42-31(38)18-8-11-22(33)12-9-18/h4-17H,1-3H3.
What are the key properties of [4-bromo-2-[[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]iminomethyl]phenyl] 4-chlorobenzoate?
[4-bromo-2-[[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]iminomethyl]phenyl] 4-chlorobenzoate has a molecular weight of 648.90 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]iminomethyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 126136201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).