[4-bromo-2-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate

C28H15Br2Cl2N3O3 — CID 126148597

IUPAC[4-bromo-2-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate
SMILESO=C(Oc1ccc(Br)cc1C=Nn1c(-c2ccc(Cl)cc2Cl)nc2ccccc2c1=O)c1ccc(Br)cc1
InChIInChI=1S/C28H15Br2Cl2N3O3/c29-18-7-5-16(6-8-18)28(37)38-25-12-9-19(30)13-17(25)15-33-35-26(21-11-10-20(31)14-23(21)32)34-24-4-2-1-3-22(24)27(35)36/h1-15H
InChIKeyXZRGHDOBHXJTSL-UHFFFAOYSA-N
MW672.16 g/mol
LogP8.00
Rot. Bonds5

About [4-bromo-2-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate

[4-bromo-2-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate (PubChem CID 126148597) has the molecular formula C28H15Br2Cl2N3O3 and a molecular weight of 672.16 g/mol. Its IUPAC name is [4-bromo-2-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate
PubChem CID126148597
Molecular FormulaC28H15Br2Cl2N3O3
Molecular Weight672.16 g/mol
Exact Mass668.89
IUPAC Name[4-bromo-2-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate
SMILESO=C(Oc1ccc(Br)cc1C=Nn1c(-c2ccc(Cl)cc2Cl)nc2ccccc2c1=O)c1ccc(Br)cc1
InChIInChI=1S/C28H15Br2Cl2N3O3/c29-18-7-5-16(6-8-18)28(37)38-25-12-9-19(30)13-17(25)15-33-35-26(21-11-10-20(31)14-23(21)32)34-24-4-2-1-3-22(24)27(35)36/h1-15H
InChIKeyXZRGHDOBHXJTSL-UHFFFAOYSA-N
XLogP8.00
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.16
LogP ≤ 58.00
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'}

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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-(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
[4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] 4-chlorobenzoate
CID 126412173
[4-bromo-2-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126143591
[2,4-dibromo-6-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126152949
[4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126135198
[2,4-dibromo-6-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate
CID 126141252
[4-bromo-2-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126131388
[4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 126154072
[4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate
CID 126305467
2-(5-bromo-1-benzofuran-2-yl)-3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126296826

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate?
The IUPAC name of [4-bromo-2-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate (CID 126148597) is [4-bromo-2-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [4-bromo-2-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [4-bromo-2-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate is O=C(Oc1ccc(Br)cc1C=Nn1c(-c2ccc(Cl)cc2Cl)nc2ccccc2c1=O)c1ccc(Br)cc1.
What is the InChIKey of [4-bromo-2-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate?
The InChIKey is XZRGHDOBHXJTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15Br2Cl2N3O3/c29-18-7-5-16(6-8-18)28(37)38-25-12-9-19(30)13-17(25)15-33-35-26(21-11-10-20(31)14-23(21)32)34-24-4-2-1-3-22(24)27(35)36/h1-15H.
What are the key properties of [4-bromo-2-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate?
[4-bromo-2-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate has a molecular weight of 672.16 g/mol, XLogP of 8.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 126148597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).