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

C26H14Br2ClN3O4 — CID 126132637

IUPAC[2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate
SMILESO=C(Oc1c(Br)cc(Br)cc1C=Nn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O)c1ccco1
InChIInChI=1S/C26H14Br2ClN3O4/c27-17-12-16(23(20(28)13-17)36-26(34)22-6-3-11-35-22)14-30-32-24(15-7-9-18(29)10-8-15)31-21-5-2-1-4-19(21)25(32)33/h1-14H
InChIKeyOMRRFEFCZCUHLQ-UHFFFAOYSA-N
MW627.68 g/mol
LogP6.94
Rot. Bonds5

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

[2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate (PubChem CID 126132637) has the molecular formula C26H14Br2ClN3O4 and a molecular weight of 627.68 g/mol. Its IUPAC name is [2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate
PubChem CID126132637
Molecular FormulaC26H14Br2ClN3O4
Molecular Weight627.68 g/mol
Exact Mass624.90
IUPAC Name[2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate
SMILESO=C(Oc1c(Br)cc(Br)cc1C=Nn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O)c1ccco1
InChIInChI=1S/C26H14Br2ClN3O4/c27-17-12-16(23(20(28)13-17)36-26(34)22-6-3-11-35-22)14-30-32-24(15-7-9-18(29)10-8-15)31-21-5-2-1-4-19(21)25(32)33/h1-14H
InChIKeyOMRRFEFCZCUHLQ-UHFFFAOYSA-N
XLogP6.94
TPSA86.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.68
LogP ≤ 56.94
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

[2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate
CID 126152004
[2,4-dibromo-6-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate
CID 126141252
[2,4-dibromo-6-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-methylbenzoate
CID 126139041
[4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate
CID 126151909
[2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 126147827
[2,4-dibromo-6-[[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]iminomethyl]phenyl] benzoate
CID 126150158
[2,4-dibromo-6-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126152949
[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-(4-nitrophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 126153677
[2-methoxy-4-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate
CID 1281060
[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] furan-2-carboxylate
CID 126152743

Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate?
The IUPAC name of [2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate (CID 126132637) is [2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate is O=C(Oc1c(Br)cc(Br)cc1C=Nn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O)c1ccco1.
What is the InChIKey of [2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate?
The InChIKey is OMRRFEFCZCUHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14Br2ClN3O4/c27-17-12-16(23(20(28)13-17)36-26(34)22-6-3-11-35-22)14-30-32-24(15-7-9-18(29)10-8-15)31-21-5-2-1-4-19(21)25(32)33/h1-14H.
What are the key properties of [2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate?
[2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate has a molecular weight of 627.68 g/mol, XLogP of 6.94, 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-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 126132637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).