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

C32H26BrN3O6 — CID 126135198

IUPAC[4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccc(Br)cc2C=Nn2c(-c3cccc(C)c3)nc3ccccc3c2=O)cc(OC)c1OC
InChIInChI=1S/C32H26BrN3O6/c1-19-8-7-9-20(14-19)30-35-25-11-6-5-10-24(25)31(37)36(30)34-18-22-15-23(33)12-13-26(22)42-32(38)21-16-27(39-2)29(41-4)28(17-21)40-3/h5-18H,1-4H3
InChIKeyHASBZWPYADXZIR-UHFFFAOYSA-N
MW628.48 g/mol
LogP6.26
Rot. Bonds8

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

[4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 126135198) has the molecular formula C32H26BrN3O6 and a molecular weight of 628.48 g/mol. Its IUPAC name is [4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
PubChem CID126135198
Molecular FormulaC32H26BrN3O6
Molecular Weight628.48 g/mol
Exact Mass627.10
IUPAC Name[4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccc(Br)cc2C=Nn2c(-c3cccc(C)c3)nc3ccccc3c2=O)cc(OC)c1OC
InChIInChI=1S/C32H26BrN3O6/c1-19-8-7-9-20(14-19)30-35-25-11-6-5-10-24(25)31(37)36(30)34-18-22-15-23(33)12-13-26(22)42-32(38)21-16-27(39-2)29(41-4)28(17-21)40-3/h5-18H,1-4H3
InChIKeyHASBZWPYADXZIR-UHFFFAOYSA-N
XLogP6.26
TPSA101.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.48
LogP ≤ 56.26
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
[2-[[2-(4-bromophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126131532
[4-bromo-2-[[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]iminomethyl]phenyl] 4-chlorobenzoate
CID 126136201
[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
[4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 126154072
[2,4-dibromo-6-[[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]iminomethyl]phenyl] benzoate
CID 126150158
[2-ethoxy-4-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126151713
3-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126408324
[2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-nitrobenzoate
CID 126130782
3-[[4-bromo-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126407322
2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetic acid
CID 126300085

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate (CID 126135198) is [4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2ccc(Br)cc2C=Nn2c(-c3cccc(C)c3)nc3ccccc3c2=O)cc(OC)c1OC.
What is the InChIKey of [4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate?
The InChIKey is HASBZWPYADXZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26BrN3O6/c1-19-8-7-9-20(14-19)30-35-25-11-6-5-10-24(25)31(37)36(30)34-18-22-15-23(33)12-13-26(22)42-32(38)21-16-27(39-2)29(41-4)28(17-21)40-3/h5-18H,1-4H3.
What are the key properties of [4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate?
[4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 628.48 g/mol, XLogP of 6.26, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 126135198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).