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

C29H18Br2ClN3O3 — CID 126152004

IUPAC[2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2c(Br)cc(Br)cc2C=Nn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C29H18Br2ClN3O3/c1-17-5-4-6-19(13-17)29(37)38-26-20(14-21(30)15-24(26)31)16-33-35-27(18-9-11-22(32)12-10-18)34-25-8-3-2-7-23(25)28(35)36/h2-16H,1H3
InChIKeyJBVXHDPEFITVIB-UHFFFAOYSA-N
MW651.74 g/mol
LogP7.65
Rot. Bonds5

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

[2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate (PubChem CID 126152004) has the molecular formula C29H18Br2ClN3O3 and a molecular weight of 651.74 g/mol. Its IUPAC name is [2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate
PubChem CID126152004
Molecular FormulaC29H18Br2ClN3O3
Molecular Weight651.74 g/mol
Exact Mass648.94
IUPAC Name[2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2c(Br)cc(Br)cc2C=Nn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C29H18Br2ClN3O3/c1-17-5-4-6-19(13-17)29(37)38-26-20(14-21(30)15-24(26)31)16-33-35-27(18-9-11-22(32)12-10-18)34-25-8-3-2-7-23(25)28(35)36/h2-16H,1H3
InChIKeyJBVXHDPEFITVIB-UHFFFAOYSA-N
XLogP7.65
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.74
LogP ≤ 57.65
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

[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
[2,4-dibromo-6-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-methylbenzoate
CID 126139041
[2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 126147827
[4-bromo-2-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate
CID 126151305
[4-bromo-2-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126143591
[4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] 4-chlorobenzoate
CID 126412173
[4-bromo-2-[[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]iminomethyl]phenyl] 4-chlorobenzoate
CID 126136201
[4-bromo-2-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126131388
[2,4-dibromo-6-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126152949
3-[[3-bromo-5-chloro-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410484

Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate?
The IUPAC name of [2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate (CID 126152004) is [2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate.
What is the SMILES notation for [2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate?
The canonical SMILES for [2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2c(Br)cc(Br)cc2C=Nn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c1.
What is the InChIKey of [2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate?
The InChIKey is JBVXHDPEFITVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18Br2ClN3O3/c1-17-5-4-6-19(13-17)29(37)38-26-20(14-21(30)15-24(26)31)16-33-35-27(18-9-11-22(32)12-10-18)34-25-8-3-2-7-23(25)28(35)36/h2-16H,1H3.
What are the key properties of [2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate?
[2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate has a molecular weight of 651.74 g/mol, XLogP of 7.65, 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-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 126152004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).