[4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate

C27H18BrN3O4 — CID 126151909

IUPAC[4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate
SMILESCc1cccc(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)ccc2OC(=O)c2ccco2)c1
InChIInChI=1S/C27H18BrN3O4/c1-17-6-4-7-18(14-17)25-30-22-9-3-2-8-21(22)26(32)31(25)29-16-19-15-20(28)11-12-23(19)35-27(33)24-10-5-13-34-24/h2-16H,1H3
InChIKeyRBXMWSITZQEDNY-UHFFFAOYSA-N
MW528.36 g/mol
LogP5.83
Rot. Bonds5

About [4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate

[4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate (PubChem CID 126151909) has the molecular formula C27H18BrN3O4 and a molecular weight of 528.36 g/mol. Its IUPAC name is [4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate
PubChem CID126151909
Molecular FormulaC27H18BrN3O4
Molecular Weight528.36 g/mol
Exact Mass527.05
IUPAC Name[4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate
SMILESCc1cccc(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)ccc2OC(=O)c2ccco2)c1
InChIInChI=1S/C27H18BrN3O4/c1-17-6-4-7-18(14-17)25-30-22-9-3-2-8-21(22)26(32)31(25)29-16-19-15-20(28)11-12-23(19)35-27(33)24-10-5-13-34-24/h2-16H,1H3
InChIKeyRBXMWSITZQEDNY-UHFFFAOYSA-N
XLogP5.83
TPSA86.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.36
LogP ≤ 55.83
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'}

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Related Compounds

[4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126135198
[4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 126154072
[4-bromo-2-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate
CID 126151305
[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] furan-2-carboxylate
CID 126152743
[2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate
CID 126132637
3-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126410693
[2-methoxy-4-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate
CID 1281060
3-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126408324
[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-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126131388
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] furan-2-carboxylate?
The IUPAC name of [4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate (CID 126151909) is [4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate is Cc1cccc(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)ccc2OC(=O)c2ccco2)c1.
What is the InChIKey of [4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate?
The InChIKey is RBXMWSITZQEDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18BrN3O4/c1-17-6-4-7-18(14-17)25-30-22-9-3-2-8-21(22)26(32)31(25)29-16-19-15-20(28)11-12-23(19)35-27(33)24-10-5-13-34-24/h2-16H,1H3.
What are the key properties of [4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate?
[4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate has a molecular weight of 528.36 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 126151909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).