[6-(2,3-dibromopropyl)-8-methoxy-4-oxo-2,3-diphenylquinazolin-7-yl] acetate

C26H22Br2N2O4 — CID 45118363

IUPAC[6-(2,3-dibromopropyl)-8-methoxy-4-oxo-2,3-diphenylquinazolin-7-yl] acetate
SMILESCOc1c(OC(C)=O)c(CC(Br)CBr)cc2c(=O)n(-c3ccccc3)c(-c3ccccc3)nc12
InChIInChI=1S/C26H22Br2N2O4/c1-16(31)34-23-18(13-19(28)15-27)14-21-22(24(23)33-2)29-25(17-9-5-3-6-10-17)30(26(21)32)20-11-7-4-8-12-20/h3-12,14,19H,13,15H2,1-2H3
InChIKeyWZPPGKNPGJUXAZ-UHFFFAOYSA-N
MW586.28 g/mol
LogP5.69
Rot. Bonds7

About [6-(2,3-dibromopropyl)-8-methoxy-4-oxo-2,3-diphenylquinazolin-7-yl] acetate

[6-(2,3-dibromopropyl)-8-methoxy-4-oxo-2,3-diphenylquinazolin-7-yl] acetate (PubChem CID 45118363) has the molecular formula C26H22Br2N2O4 and a molecular weight of 586.28 g/mol. Its IUPAC name is [6-(2,3-dibromopropyl)-8-methoxy-4-oxo-2,3-diphenylquinazolin-7-yl] acetate.

Molecular Properties

Compound Name[6-(2,3-dibromopropyl)-8-methoxy-4-oxo-2,3-diphenylquinazolin-7-yl] acetate
PubChem CID45118363
Molecular FormulaC26H22Br2N2O4
Molecular Weight586.28 g/mol
Exact Mass583.99
IUPAC Name[6-(2,3-dibromopropyl)-8-methoxy-4-oxo-2,3-diphenylquinazolin-7-yl] acetate
SMILESCOc1c(OC(C)=O)c(CC(Br)CBr)cc2c(=O)n(-c3ccccc3)c(-c3ccccc3)nc12
InChIInChI=1S/C26H22Br2N2O4/c1-16(31)34-23-18(13-19(28)15-27)14-21-22(24(23)33-2)29-25(17-9-5-3-6-10-17)30(26(21)32)20-11-7-4-8-12-20/h3-12,14,19H,13,15H2,1-2H3
InChIKeyWZPPGKNPGJUXAZ-UHFFFAOYSA-N
XLogP5.69
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.28
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-2-phenylquinazolin-4-one
CID 708934
2-[3-(4-oxo-3-phenylquinazolin-2-yl)-5-phenylphenyl]-3-phenylquinazolin-4-one
CID 121247434
ethane;2-(3-methylphenyl)-3-phenylquinazolin-4-one
CID 142888475
5-(4-methoxyphenyl)-1,6-diphenylpyrazolo[5,4-d]pyrimidin-4-one
CID 67281727
[3-(4-bromobutyl)-2-oxo-1-phenyl-1,8-naphthyridin-4-yl] acetate
CID 71322085
1-[[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzoyl]amino]-3-ethylurea
CID 46855002
(4-acetyloxy-2,3-dimethoxy-6-phenylnaphthalen-1-yl) acetate
CID 23038229
2-[3,5-bis(4-oxo-3-phenylquinazolin-2-yl)phenyl]-3-phenylquinazolin-4-one;2-[3-(4-oxo-3-phenylquinazolin-2-yl)-5-phenylphenyl]-3-phenylquinazolin-4-one;2-[3-(4-oxo-3-phenylquinazolin-2-yl)phenyl]-3-phenylquinazolin-4-one
CID 157300729
3-[3,5-bis(4-oxo-2-phenylquinazolin-3-yl)phenyl]-2-phenylquinazolin-4-one
CID 121247436
3-(4-butan-2-ylphenyl)-2-(3,5-dimethoxyphenyl)quinazolin-4-one
CID 24720134
2-(4-methoxyphenyl)-3-pyridin-4-ylquinazolin-4-one
CID 829457
(1,3-dioxo-2-phenylimidazo[5,1-b][3]benzazepin-11-yl) acetate
CID 14687057

Frequently Asked Questions

What is the IUPAC name of [6-(2,3-dibromopropyl)-8-methoxy-4-oxo-2,3-diphenylquinazolin-7-yl] acetate?
The IUPAC name of [6-(2,3-dibromopropyl)-8-methoxy-4-oxo-2,3-diphenylquinazolin-7-yl] acetate (CID 45118363) is [6-(2,3-dibromopropyl)-8-methoxy-4-oxo-2,3-diphenylquinazolin-7-yl] acetate.
What is the SMILES notation for [6-(2,3-dibromopropyl)-8-methoxy-4-oxo-2,3-diphenylquinazolin-7-yl] acetate?
The canonical SMILES for [6-(2,3-dibromopropyl)-8-methoxy-4-oxo-2,3-diphenylquinazolin-7-yl] acetate is COc1c(OC(C)=O)c(CC(Br)CBr)cc2c(=O)n(-c3ccccc3)c(-c3ccccc3)nc12.
What is the InChIKey of [6-(2,3-dibromopropyl)-8-methoxy-4-oxo-2,3-diphenylquinazolin-7-yl] acetate?
The InChIKey is WZPPGKNPGJUXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Br2N2O4/c1-16(31)34-23-18(13-19(28)15-27)14-21-22(24(23)33-2)29-25(17-9-5-3-6-10-17)30(26(21)32)20-11-7-4-8-12-20/h3-12,14,19H,13,15H2,1-2H3.
What are the key properties of [6-(2,3-dibromopropyl)-8-methoxy-4-oxo-2,3-diphenylquinazolin-7-yl] acetate?
[6-(2,3-dibromopropyl)-8-methoxy-4-oxo-2,3-diphenylquinazolin-7-yl] acetate has a molecular weight of 586.28 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,3-dibromopropyl)-8-methoxy-4-oxo-2,3-diphenylquinazolin-7-yl] acetate is sourced from PubChem (CID 45118363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).