4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-ol

C21H15ClFN3O2 — CID 24737707

IUPAC4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-ol
SMILESOc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIInChI=1S/C21H15ClFN3O2/c22-18-9-15(4-7-20(18)28-11-13-2-1-3-14(23)8-13)26-21-17-10-16(27)5-6-19(17)24-12-25-21/h1-10,12,27H,11H2,(H,24,25,26)
InChIKeyQBADLRDMMIGVMZ-UHFFFAOYSA-N
MW395.82 g/mol
LogP5.45
Rot. Bonds5

About 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-ol

4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-ol (PubChem CID 24737707) has the molecular formula C21H15ClFN3O2 and a molecular weight of 395.82 g/mol. Its IUPAC name is 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-ol.

Molecular Properties

Compound Name4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-ol
PubChem CID24737707
Molecular FormulaC21H15ClFN3O2
Molecular Weight395.82 g/mol
Exact Mass395.08
IUPAC Name4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-ol
SMILESOc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIInChI=1S/C21H15ClFN3O2/c22-18-9-15(4-7-20(18)28-11-13-2-1-3-14(23)8-13)26-21-17-10-16(27)5-6-19(17)24-12-25-21/h1-10,12,27H,11H2,(H,24,25,26)
InChIKeyQBADLRDMMIGVMZ-UHFFFAOYSA-N
XLogP5.45
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.82
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-ol?
The IUPAC name of 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-ol (CID 24737707) is 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-ol.
What is the SMILES notation for 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-ol?
The canonical SMILES for 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-ol is Oc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1.
What is the InChIKey of 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-ol?
The InChIKey is QBADLRDMMIGVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O2/c22-18-9-15(4-7-20(18)28-11-13-2-1-3-14(23)8-13)26-21-17-10-16(27)5-6-19(17)24-12-25-21/h1-10,12,27H,11H2,(H,24,25,26).
What are the key properties of 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-ol?
4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-ol has a molecular weight of 395.82 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-ol is sourced from PubChem (CID 24737707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).