[4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate

C30H20BrN3O5 — CID 126154072

IUPAC[4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESCc1cccc(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)ccc2OC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C30H20BrN3O5/c1-18-5-4-6-19(13-18)28-33-24-8-3-2-7-23(24)29(35)34(28)32-16-21-14-22(31)10-12-25(21)39-30(36)20-9-11-26-27(15-20)38-17-37-26/h2-16H,17H2,1H3
InChIKeyWEDJTIGBPHJSHS-UHFFFAOYSA-N
MW582.41 g/mol
LogP5.96
Rot. Bonds5

About [4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate

[4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 126154072) has the molecular formula C30H20BrN3O5 and a molecular weight of 582.41 g/mol. Its IUPAC name is [4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate
PubChem CID126154072
Molecular FormulaC30H20BrN3O5
Molecular Weight582.41 g/mol
Exact Mass581.06
IUPAC Name[4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESCc1cccc(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)ccc2OC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C30H20BrN3O5/c1-18-5-4-6-19(13-18)28-33-24-8-3-2-7-23(24)29(35)34(28)32-16-21-14-22(31)10-12-25(21)39-30(36)20-9-11-26-27(15-20)38-17-37-26/h2-16H,17H2,1H3
InChIKeyWEDJTIGBPHJSHS-UHFFFAOYSA-N
XLogP5.96
TPSA92.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.41
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate with MolForge

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Related Compounds

[4-bromo-2-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 126138681
[4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126135198
[4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate
CID 126151909
[4-bromo-2-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate
CID 126151305
[2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-nitrobenzoate
CID 126130782
[4-bromo-2-[[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]iminomethyl]phenyl] 4-chlorobenzoate
CID 126136201
[2,4-dibromo-6-[(2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 126135419
[4-bromo-2-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126143591
[2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate
CID 126152004
[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
[2,4-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-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate (CID 126154072) is [4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate is Cc1cccc(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)ccc2OC(=O)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of [4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is WEDJTIGBPHJSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20BrN3O5/c1-18-5-4-6-19(13-18)28-33-24-8-3-2-7-23(24)29(35)34(28)32-16-21-14-22(31)10-12-25(21)39-30(36)20-9-11-26-27(15-20)38-17-37-26/h2-16H,17H2,1H3.
What are the key properties of [4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate?
[4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 582.41 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 126154072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).