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

C31H24BrN3O6 — CID 126131532

IUPAC[2-[[2-(4-bromophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccccc2C=Nn2c(-c3ccc(Br)cc3)nc3ccccc3c2=O)cc(OC)c1OC
InChIInChI=1S/C31H24BrN3O6/c1-38-26-16-21(17-27(39-2)28(26)40-3)31(37)41-25-11-7-4-8-20(25)18-33-35-29(19-12-14-22(32)15-13-19)34-24-10-6-5-9-23(24)30(35)36/h4-18H,1-3H3
InChIKeyDNDNPKVOQPMMQP-UHFFFAOYSA-N
MW614.45 g/mol
LogP5.95
Rot. Bonds8

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

[2-[[2-(4-bromophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 126131532) has the molecular formula C31H24BrN3O6 and a molecular weight of 614.45 g/mol. Its IUPAC name is [2-[[2-(4-bromophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-[[2-(4-bromophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
PubChem CID126131532
Molecular FormulaC31H24BrN3O6
Molecular Weight614.45 g/mol
Exact Mass613.08
IUPAC Name[2-[[2-(4-bromophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccccc2C=Nn2c(-c3ccc(Br)cc3)nc3ccccc3c2=O)cc(OC)c1OC
InChIInChI=1S/C31H24BrN3O6/c1-38-26-16-21(17-27(39-2)28(26)40-3)31(37)41-25-11-7-4-8-20(25)18-33-35-29(19-12-14-22(32)15-13-19)34-24-10-6-5-9-23(24)30(35)36/h4-18H,1-3H3
InChIKeyDNDNPKVOQPMMQP-UHFFFAOYSA-N
XLogP5.95
TPSA101.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.45
LogP ≤ 55.95
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
[4-bromo-2-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate
CID 126151305
[4-bromo-2-[[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]iminomethyl]phenyl] 4-chlorobenzoate
CID 126136201
[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
[2,4-dibromo-6-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate
CID 126141252
[2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate
CID 126146217
3-[[4-bromo-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126407322
[2-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-methoxybenzoate
CID 126137463
3-[[2,3-dibromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126409728
[2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] benzoate
CID 126154336

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-bromophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-[[2-(4-bromophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate (CID 126131532) is [2-[[2-(4-bromophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-[[2-(4-bromophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-[[2-(4-bromophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2ccccc2C=Nn2c(-c3ccc(Br)cc3)nc3ccccc3c2=O)cc(OC)c1OC.
What is the InChIKey of [2-[[2-(4-bromophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate?
The InChIKey is DNDNPKVOQPMMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24BrN3O6/c1-38-26-16-21(17-27(39-2)28(26)40-3)31(37)41-25-11-7-4-8-20(25)18-33-35-29(19-12-14-22(32)15-13-19)34-24-10-6-5-9-23(24)30(35)36/h4-18H,1-3H3.
What are the key properties of [2-[[2-(4-bromophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate?
[2-[[2-(4-bromophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 614.45 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-bromophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 126131532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).