4-(4-bromo-2-fluorophenoxy)-6-methoxy-7-[phenyl(phenylmethoxy)methoxy]quinazoline

C29H22BrFN2O4 — CID 70003446

IUPAC4-(4-bromo-2-fluorophenoxy)-6-methoxy-7-[phenyl(phenylmethoxy)methoxy]quinazoline
SMILESCOc1cc2c(Oc3ccc(Br)cc3F)ncnc2cc1OC(OCc1ccccc1)c1ccccc1
InChIInChI=1S/C29H22BrFN2O4/c1-34-26-15-22-24(32-18-33-28(22)36-25-13-12-21(30)14-23(25)31)16-27(26)37-29(20-10-6-3-7-11-20)35-17-19-8-4-2-5-9-19/h2-16,18,29H,17H2,1H3
InChIKeyQOTHLSBUAYHRJD-UHFFFAOYSA-N
MW561.41 g/mol
LogP7.63
Rot. Bonds9

About 4-(4-bromo-2-fluorophenoxy)-6-methoxy-7-[phenyl(phenylmethoxy)methoxy]quinazoline

4-(4-bromo-2-fluorophenoxy)-6-methoxy-7-[phenyl(phenylmethoxy)methoxy]quinazoline (PubChem CID 70003446) has the molecular formula C29H22BrFN2O4 and a molecular weight of 561.41 g/mol. Its IUPAC name is 4-(4-bromo-2-fluorophenoxy)-6-methoxy-7-[phenyl(phenylmethoxy)methoxy]quinazoline.

Molecular Properties

Compound Name4-(4-bromo-2-fluorophenoxy)-6-methoxy-7-[phenyl(phenylmethoxy)methoxy]quinazoline
PubChem CID70003446
Molecular FormulaC29H22BrFN2O4
Molecular Weight561.41 g/mol
Exact Mass560.07
IUPAC Name4-(4-bromo-2-fluorophenoxy)-6-methoxy-7-[phenyl(phenylmethoxy)methoxy]quinazoline
SMILESCOc1cc2c(Oc3ccc(Br)cc3F)ncnc2cc1OC(OCc1ccccc1)c1ccccc1
InChIInChI=1S/C29H22BrFN2O4/c1-34-26-15-22-24(32-18-33-28(22)36-25-13-12-21(30)14-23(25)31)16-27(26)37-29(20-10-6-3-7-11-20)35-17-19-8-4-2-5-9-19/h2-16,18,29H,17H2,1H3
InChIKeyQOTHLSBUAYHRJD-UHFFFAOYSA-N
XLogP7.63
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.41
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-(4-bromo-2-fluorophenoxy)-6-methoxy-7-[phenyl(phenylmethoxy)methoxy]quinazoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-fluorophenoxy)-6-methoxy-7-[phenyl(phenylmethoxy)methoxy]quinazoline?
The IUPAC name of 4-(4-bromo-2-fluorophenoxy)-6-methoxy-7-[phenyl(phenylmethoxy)methoxy]quinazoline (CID 70003446) is 4-(4-bromo-2-fluorophenoxy)-6-methoxy-7-[phenyl(phenylmethoxy)methoxy]quinazoline.
What is the SMILES notation for 4-(4-bromo-2-fluorophenoxy)-6-methoxy-7-[phenyl(phenylmethoxy)methoxy]quinazoline?
The canonical SMILES for 4-(4-bromo-2-fluorophenoxy)-6-methoxy-7-[phenyl(phenylmethoxy)methoxy]quinazoline is COc1cc2c(Oc3ccc(Br)cc3F)ncnc2cc1OC(OCc1ccccc1)c1ccccc1.
What is the InChIKey of 4-(4-bromo-2-fluorophenoxy)-6-methoxy-7-[phenyl(phenylmethoxy)methoxy]quinazoline?
The InChIKey is QOTHLSBUAYHRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22BrFN2O4/c1-34-26-15-22-24(32-18-33-28(22)36-25-13-12-21(30)14-23(25)31)16-27(26)37-29(20-10-6-3-7-11-20)35-17-19-8-4-2-5-9-19/h2-16,18,29H,17H2,1H3.
What are the key properties of 4-(4-bromo-2-fluorophenoxy)-6-methoxy-7-[phenyl(phenylmethoxy)methoxy]quinazoline?
4-(4-bromo-2-fluorophenoxy)-6-methoxy-7-[phenyl(phenylmethoxy)methoxy]quinazoline has a molecular weight of 561.41 g/mol, XLogP of 7.63, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-fluorophenoxy)-6-methoxy-7-[phenyl(phenylmethoxy)methoxy]quinazoline is sourced from PubChem (CID 70003446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).