[2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate

C31H24BrN3O5 — CID 126146217

IUPAC[2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate
SMILESCCOc1cc(C=Nn2c(-c3ccc(OC)cc3)nc3ccccc3c2=O)ccc1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C31H24BrN3O5/c1-3-39-28-18-20(8-17-27(28)40-31(37)22-9-13-23(32)14-10-22)19-33-35-29(21-11-15-24(38-2)16-12-21)34-26-7-5-4-6-25(26)30(35)36/h4-19H,3H2,1-2H3
InChIKeyPGGNFMKBNPEYGB-UHFFFAOYSA-N
MW598.45 g/mol
LogP6.33
Rot. Bonds8

About [2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate

[2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate (PubChem CID 126146217) has the molecular formula C31H24BrN3O5 and a molecular weight of 598.45 g/mol. Its IUPAC name is [2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate
PubChem CID126146217
Molecular FormulaC31H24BrN3O5
Molecular Weight598.45 g/mol
Exact Mass597.09
IUPAC Name[2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate
SMILESCCOc1cc(C=Nn2c(-c3ccc(OC)cc3)nc3ccccc3c2=O)ccc1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C31H24BrN3O5/c1-3-39-28-18-20(8-17-27(28)40-31(37)22-9-13-23(32)14-10-22)19-33-35-29(21-11-15-24(38-2)16-12-21)34-26-7-5-4-6-25(26)30(35)36/h4-19H,3H2,1-2H3
InChIKeyPGGNFMKBNPEYGB-UHFFFAOYSA-N
XLogP6.33
TPSA92.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.45
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate with MolForge

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Related Compounds

[2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-chlorobenzoate
CID 126152218
[2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate
CID 126143819
[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] benzoate
CID 126138028
[2-ethoxy-4-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126151713
[4-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenyl] benzoate
CID 126143023
[2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126130438
[2-methoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-bromobenzoate
CID 126140783
[2-methoxy-4-[(E)-(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-methoxybenzoate
CID 6908774
[2-ethoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126137147
[2-ethoxy-4-[[2-(4-nitrophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate
CID 126137216
[4-bromo-2-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate
CID 126151305
3-[(3-bromo-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126409174

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate?
The IUPAC name of [2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate (CID 126146217) is [2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate is CCOc1cc(C=Nn2c(-c3ccc(OC)cc3)nc3ccccc3c2=O)ccc1OC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate?
The InChIKey is PGGNFMKBNPEYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24BrN3O5/c1-3-39-28-18-20(8-17-27(28)40-31(37)22-9-13-23(32)14-10-22)19-33-35-29(21-11-15-24(38-2)16-12-21)34-26-7-5-4-6-25(26)30(35)36/h4-19H,3H2,1-2H3.
What are the key properties of [2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate?
[2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate has a molecular weight of 598.45 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 126146217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).