4-(4-bromo-2-fluorophenoxy)-7-(3-bromopropoxy)-6-methoxyquinazoline

C18H15Br2FN2O3 — CID 22649227

IUPAC4-(4-bromo-2-fluorophenoxy)-7-(3-bromopropoxy)-6-methoxyquinazoline
SMILESCOc1cc2c(Oc3ccc(Br)cc3F)ncnc2cc1OCCCBr
InChIInChI=1S/C18H15Br2FN2O3/c1-24-16-8-12-14(9-17(16)25-6-2-5-19)22-10-23-18(12)26-15-4-3-11(20)7-13(15)21/h3-4,7-10H,2,5-6H2,1H3
InChIKeyPMMDHXJZIWCJLS-UHFFFAOYSA-N
MW486.14 g/mol
LogP5.50
Rot. Bonds7

About 4-(4-bromo-2-fluorophenoxy)-7-(3-bromopropoxy)-6-methoxyquinazoline

4-(4-bromo-2-fluorophenoxy)-7-(3-bromopropoxy)-6-methoxyquinazoline (PubChem CID 22649227) has the molecular formula C18H15Br2FN2O3 and a molecular weight of 486.14 g/mol. Its IUPAC name is 4-(4-bromo-2-fluorophenoxy)-7-(3-bromopropoxy)-6-methoxyquinazoline.

Molecular Properties

Compound Name4-(4-bromo-2-fluorophenoxy)-7-(3-bromopropoxy)-6-methoxyquinazoline
PubChem CID22649227
Molecular FormulaC18H15Br2FN2O3
Molecular Weight486.14 g/mol
Exact Mass483.94
IUPAC Name4-(4-bromo-2-fluorophenoxy)-7-(3-bromopropoxy)-6-methoxyquinazoline
SMILESCOc1cc2c(Oc3ccc(Br)cc3F)ncnc2cc1OCCCBr
InChIInChI=1S/C18H15Br2FN2O3/c1-24-16-8-12-14(9-17(16)25-6-2-5-19)22-10-23-18(12)26-15-4-3-11(20)7-13(15)21/h3-4,7-10H,2,5-6H2,1H3
InChIKeyPMMDHXJZIWCJLS-UHFFFAOYSA-N
XLogP5.50
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.14
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-fluorophenoxy)-7-(3-bromopropoxy)-6-methoxyquinazoline?
The IUPAC name of 4-(4-bromo-2-fluorophenoxy)-7-(3-bromopropoxy)-6-methoxyquinazoline (CID 22649227) is 4-(4-bromo-2-fluorophenoxy)-7-(3-bromopropoxy)-6-methoxyquinazoline.
What is the SMILES notation for 4-(4-bromo-2-fluorophenoxy)-7-(3-bromopropoxy)-6-methoxyquinazoline?
The canonical SMILES for 4-(4-bromo-2-fluorophenoxy)-7-(3-bromopropoxy)-6-methoxyquinazoline is COc1cc2c(Oc3ccc(Br)cc3F)ncnc2cc1OCCCBr.
What is the InChIKey of 4-(4-bromo-2-fluorophenoxy)-7-(3-bromopropoxy)-6-methoxyquinazoline?
The InChIKey is PMMDHXJZIWCJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Br2FN2O3/c1-24-16-8-12-14(9-17(16)25-6-2-5-19)22-10-23-18(12)26-15-4-3-11(20)7-13(15)21/h3-4,7-10H,2,5-6H2,1H3.
What are the key properties of 4-(4-bromo-2-fluorophenoxy)-7-(3-bromopropoxy)-6-methoxyquinazoline?
4-(4-bromo-2-fluorophenoxy)-7-(3-bromopropoxy)-6-methoxyquinazoline has a molecular weight of 486.14 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-fluorophenoxy)-7-(3-bromopropoxy)-6-methoxyquinazoline is sourced from PubChem (CID 22649227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).