[2,4-dibromo-6-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate

C29H18Br3N3O3 — CID 126141252

IUPAC[2,4-dibromo-6-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate
SMILESCc1ccc(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)cc(Br)c2OC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C29H18Br3N3O3/c1-17-6-8-18(9-7-17)27-34-25-5-3-2-4-23(25)28(36)35(27)33-16-20-14-22(31)15-24(32)26(20)38-29(37)19-10-12-21(30)13-11-19/h2-16H,1H3
InChIKeyPCYRFTZXONLNQB-UHFFFAOYSA-N
MW696.19 g/mol
LogP7.76
Rot. Bonds5

About [2,4-dibromo-6-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate

[2,4-dibromo-6-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate (PubChem CID 126141252) has the molecular formula C29H18Br3N3O3 and a molecular weight of 696.19 g/mol. Its IUPAC name is [2,4-dibromo-6-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[2,4-dibromo-6-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate
PubChem CID126141252
Molecular FormulaC29H18Br3N3O3
Molecular Weight696.19 g/mol
Exact Mass692.89
IUPAC Name[2,4-dibromo-6-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate
SMILESCc1ccc(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)cc(Br)c2OC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C29H18Br3N3O3/c1-17-6-8-18(9-7-17)27-34-25-5-3-2-4-23(25)28(36)35(27)33-16-20-14-22(31)15-24(32)26(20)38-29(37)19-10-12-21(30)13-11-19/h2-16H,1H3
InChIKeyPCYRFTZXONLNQB-UHFFFAOYSA-N
XLogP7.76
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.19
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2,4-dibromo-6-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate with MolForge

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Related Compounds

[4-bromo-2-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate
CID 126151305
[2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate
CID 126152004
[2,4-dibromo-6-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-methylbenzoate
CID 126139041
[2,4-dibromo-6-[[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]iminomethyl]phenyl] benzoate
CID 126150158
[2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate
CID 126132637
[2-[[2-(4-bromophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126131532
[2,4-dibromo-6-[[2-(4-nitrophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 126153677
[4-bromo-2-[[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]iminomethyl]phenyl] 4-chlorobenzoate
CID 126136201
[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-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 126143704
[2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate
CID 126146217

Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate?
The IUPAC name of [2,4-dibromo-6-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate (CID 126141252) is [2,4-dibromo-6-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [2,4-dibromo-6-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [2,4-dibromo-6-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate is Cc1ccc(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)cc(Br)c2OC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of [2,4-dibromo-6-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate?
The InChIKey is PCYRFTZXONLNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18Br3N3O3/c1-17-6-8-18(9-7-17)27-34-25-5-3-2-4-23(25)28(36)35(27)33-16-20-14-22(31)15-24(32)26(20)38-29(37)19-10-12-21(30)13-11-19/h2-16H,1H3.
What are the key properties of [2,4-dibromo-6-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate?
[2,4-dibromo-6-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate has a molecular weight of 696.19 g/mol, XLogP of 7.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dibromo-6-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 126141252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).