2-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-3H-quinazolin-4-one

C17H12BrIN2O2 — CID 168552575

IUPAC2-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-3H-quinazolin-4-one
SMILESC=CCOc1c(I)cc(Br)cc1-c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H12BrIN2O2/c1-2-7-23-15-12(8-10(18)9-13(15)19)16-20-14-6-4-3-5-11(14)17(22)21-16/h2-6,8-9H,1,7H2,(H,20,21,22)
InChIKeyOVLGLLIWQWLRAV-UHFFFAOYSA-N
MW483.10 g/mol
LogP4.52
Rot. Bonds4

About 2-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-3H-quinazolin-4-one

2-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-3H-quinazolin-4-one (PubChem CID 168552575) has the molecular formula C17H12BrIN2O2 and a molecular weight of 483.10 g/mol. Its IUPAC name is 2-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-3H-quinazolin-4-one
PubChem CID168552575
Molecular FormulaC17H12BrIN2O2
Molecular Weight483.10 g/mol
Exact Mass481.91
IUPAC Name2-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-3H-quinazolin-4-one
SMILESC=CCOc1c(I)cc(Br)cc1-c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H12BrIN2O2/c1-2-7-23-15-12(8-10(18)9-13(15)19)16-20-14-6-4-3-5-11(14)17(22)21-16/h2-6,8-9H,1,7H2,(H,20,21,22)
InChIKeyOVLGLLIWQWLRAV-UHFFFAOYSA-N
XLogP4.52
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.10
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-3H-quinazolin-4-one?
The IUPAC name of 2-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-3H-quinazolin-4-one (CID 168552575) is 2-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-3H-quinazolin-4-one is C=CCOc1c(I)cc(Br)cc1-c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-3H-quinazolin-4-one?
The InChIKey is OVLGLLIWQWLRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrIN2O2/c1-2-7-23-15-12(8-10(18)9-13(15)19)16-20-14-6-4-3-5-11(14)17(22)21-16/h2-6,8-9H,1,7H2,(H,20,21,22).
What are the key properties of 2-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-3H-quinazolin-4-one?
2-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-3H-quinazolin-4-one has a molecular weight of 483.10 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-3H-quinazolin-4-one is sourced from PubChem (CID 168552575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).