[2,4-dibromo-6-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-methylbenzoate

C27H17Br2N3O4 — CID 126139041

IUPAC[2,4-dibromo-6-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2c(Br)cc(Br)cc2C=Nn2c(-c3ccco3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C27H17Br2N3O4/c1-16-8-10-17(11-9-16)27(34)36-24-18(13-19(28)14-21(24)29)15-30-32-25(23-7-4-12-35-23)31-22-6-3-2-5-20(22)26(32)33/h2-15H,1H3
InChIKeyJWCFIJIIWNRVFR-UHFFFAOYSA-N
MW607.26 g/mol
LogP6.59
Rot. Bonds5

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

[2,4-dibromo-6-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-methylbenzoate (PubChem CID 126139041) has the molecular formula C27H17Br2N3O4 and a molecular weight of 607.26 g/mol. Its IUPAC name is [2,4-dibromo-6-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2,4-dibromo-6-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-methylbenzoate
PubChem CID126139041
Molecular FormulaC27H17Br2N3O4
Molecular Weight607.26 g/mol
Exact Mass604.96
IUPAC Name[2,4-dibromo-6-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2c(Br)cc(Br)cc2C=Nn2c(-c3ccco3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C27H17Br2N3O4/c1-16-8-10-17(11-9-16)27(34)36-24-18(13-19(28)14-21(24)29)15-30-32-25(23-7-4-12-35-23)31-22-6-3-2-5-20(22)26(32)33/h2-15H,1H3
InChIKeyJWCFIJIIWNRVFR-UHFFFAOYSA-N
XLogP6.59
TPSA86.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.26
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2,4-dibromo-6-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate
CID 126141252
[2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate
CID 126132637
[2,4-dibromo-6-[[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]iminomethyl]phenyl] benzoate
CID 126150158
[2-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-methoxybenzoate
CID 126137463
[2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate
CID 126152004
[4-bromo-2-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate
CID 126151305
[2,4-dibromo-6-[(2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 126135419
[4-bromo-2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenyl] acetate
CID 126281668
[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-bromo-6-methoxyphenyl] acetate
CID 126295910
[4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate
CID 126151909
3-[(E)-anthracen-9-ylmethylideneamino]-2-(furan-2-yl)quinazolin-4-one
CID 53306078
[2-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 2,4-dichlorobenzoate
CID 126134467

Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-methylbenzoate?
The IUPAC name of [2,4-dibromo-6-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-methylbenzoate (CID 126139041) is [2,4-dibromo-6-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [2,4-dibromo-6-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [2,4-dibromo-6-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2c(Br)cc(Br)cc2C=Nn2c(-c3ccco3)nc3ccccc3c2=O)cc1.
What is the InChIKey of [2,4-dibromo-6-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-methylbenzoate?
The InChIKey is JWCFIJIIWNRVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17Br2N3O4/c1-16-8-10-17(11-9-16)27(34)36-24-18(13-19(28)14-21(24)29)15-30-32-25(23-7-4-12-35-23)31-22-6-3-2-5-20(22)26(32)33/h2-15H,1H3.
What are the key properties of [2,4-dibromo-6-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-methylbenzoate?
[2,4-dibromo-6-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-methylbenzoate has a molecular weight of 607.26 g/mol, XLogP of 6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dibromo-6-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 126139041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).