2-[3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]quinazolin-6-yl]oxypropylamino]ethanol

C26H24ClF3N4O3 — CID 162671501

IUPAC2-[3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]quinazolin-6-yl]oxypropylamino]ethanol
SMILESOCCNCCCOc1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c2c1
InChIInChI=1S/C26H24ClF3N4O3/c27-22-14-18(5-8-24(22)37-20-4-1-3-17(13-20)26(28,29)30)34-25-21-15-19(6-7-23(21)32-16-33-25)36-12-2-9-31-10-11-35/h1,3-8,13-16,31,35H,2,9-12H2,(H,32,33,34)
InChIKeyOVBDSPUBFHBPEH-UHFFFAOYSA-N
MW532.95 g/mol
LogP6.19
Rot. Bonds11

About 2-[3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]quinazolin-6-yl]oxypropylamino]ethanol

2-[3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]quinazolin-6-yl]oxypropylamino]ethanol (PubChem CID 162671501) has the molecular formula C26H24ClF3N4O3 and a molecular weight of 532.95 g/mol. Its IUPAC name is 2-[3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]quinazolin-6-yl]oxypropylamino]ethanol.

Molecular Properties

Compound Name2-[3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]quinazolin-6-yl]oxypropylamino]ethanol
PubChem CID162671501
Molecular FormulaC26H24ClF3N4O3
Molecular Weight532.95 g/mol
Exact Mass532.15
IUPAC Name2-[3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]quinazolin-6-yl]oxypropylamino]ethanol
SMILESOCCNCCCOc1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c2c1
InChIInChI=1S/C26H24ClF3N4O3/c27-22-14-18(5-8-24(22)37-20-4-1-3-17(13-20)26(28,29)30)34-25-21-15-19(6-7-23(21)32-16-33-25)36-12-2-9-31-10-11-35/h1,3-8,13-16,31,35H,2,9-12H2,(H,32,33,34)
InChIKeyOVBDSPUBFHBPEH-UHFFFAOYSA-N
XLogP6.19
TPSA88.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.95
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]quinazolin-6-yl]oxypropylamino]ethanol?
The IUPAC name of 2-[3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]quinazolin-6-yl]oxypropylamino]ethanol (CID 162671501) is 2-[3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]quinazolin-6-yl]oxypropylamino]ethanol.
What is the SMILES notation for 2-[3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]quinazolin-6-yl]oxypropylamino]ethanol?
The canonical SMILES for 2-[3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]quinazolin-6-yl]oxypropylamino]ethanol is OCCNCCCOc1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c2c1.
What is the InChIKey of 2-[3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]quinazolin-6-yl]oxypropylamino]ethanol?
The InChIKey is OVBDSPUBFHBPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N4O3/c27-22-14-18(5-8-24(22)37-20-4-1-3-17(13-20)26(28,29)30)34-25-21-15-19(6-7-23(21)32-16-33-25)36-12-2-9-31-10-11-35/h1,3-8,13-16,31,35H,2,9-12H2,(H,32,33,34).
What are the key properties of 2-[3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]quinazolin-6-yl]oxypropylamino]ethanol?
2-[3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]quinazolin-6-yl]oxypropylamino]ethanol has a molecular weight of 532.95 g/mol, XLogP of 6.19, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]quinazolin-6-yl]oxypropylamino]ethanol is sourced from PubChem (CID 162671501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).