2-(dibutylamino)-1-[6,8-dichloro-2-(4-fluorophenyl)quinolin-4-yl]ethanol

C25H29Cl2FN2O — CID 90669040

IUPAC2-(dibutylamino)-1-[6,8-dichloro-2-(4-fluorophenyl)quinolin-4-yl]ethanol
SMILESCCCCN(CCCC)CC(O)c1cc(-c2ccc(F)cc2)nc2c(Cl)cc(Cl)cc12
InChIInChI=1S/C25H29Cl2FN2O/c1-3-5-11-30(12-6-4-2)16-24(31)20-15-23(17-7-9-19(28)10-8-17)29-25-21(20)13-18(26)14-22(25)27/h7-10,13-15,24,31H,3-6,11-12,16H2,1-2H3
InChIKeyAUOPLSBLGVQPQF-UHFFFAOYSA-N
MW463.42 g/mol
LogP7.28
Rot. Bonds10

About 2-(dibutylamino)-1-[6,8-dichloro-2-(4-fluorophenyl)quinolin-4-yl]ethanol

2-(dibutylamino)-1-[6,8-dichloro-2-(4-fluorophenyl)quinolin-4-yl]ethanol (PubChem CID 90669040) has the molecular formula C25H29Cl2FN2O and a molecular weight of 463.42 g/mol. Its IUPAC name is 2-(dibutylamino)-1-[6,8-dichloro-2-(4-fluorophenyl)quinolin-4-yl]ethanol.

Molecular Properties

Compound Name2-(dibutylamino)-1-[6,8-dichloro-2-(4-fluorophenyl)quinolin-4-yl]ethanol
PubChem CID90669040
Molecular FormulaC25H29Cl2FN2O
Molecular Weight463.42 g/mol
Exact Mass462.16
IUPAC Name2-(dibutylamino)-1-[6,8-dichloro-2-(4-fluorophenyl)quinolin-4-yl]ethanol
SMILESCCCCN(CCCC)CC(O)c1cc(-c2ccc(F)cc2)nc2c(Cl)cc(Cl)cc12
InChIInChI=1S/C25H29Cl2FN2O/c1-3-5-11-30(12-6-4-2)16-24(31)20-15-23(17-7-9-19(28)10-8-17)29-25-21(20)13-18(26)14-22(25)27/h7-10,13-15,24,31H,3-6,11-12,16H2,1-2H3
InChIKeyAUOPLSBLGVQPQF-UHFFFAOYSA-N
XLogP7.28
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.42
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(dibutylamino)-1-[6,8-dichloro-2-(4-fluorophenyl)quinolin-4-yl]ethanol?
The IUPAC name of 2-(dibutylamino)-1-[6,8-dichloro-2-(4-fluorophenyl)quinolin-4-yl]ethanol (CID 90669040) is 2-(dibutylamino)-1-[6,8-dichloro-2-(4-fluorophenyl)quinolin-4-yl]ethanol.
What is the SMILES notation for 2-(dibutylamino)-1-[6,8-dichloro-2-(4-fluorophenyl)quinolin-4-yl]ethanol?
The canonical SMILES for 2-(dibutylamino)-1-[6,8-dichloro-2-(4-fluorophenyl)quinolin-4-yl]ethanol is CCCCN(CCCC)CC(O)c1cc(-c2ccc(F)cc2)nc2c(Cl)cc(Cl)cc12.
What is the InChIKey of 2-(dibutylamino)-1-[6,8-dichloro-2-(4-fluorophenyl)quinolin-4-yl]ethanol?
The InChIKey is AUOPLSBLGVQPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2FN2O/c1-3-5-11-30(12-6-4-2)16-24(31)20-15-23(17-7-9-19(28)10-8-17)29-25-21(20)13-18(26)14-22(25)27/h7-10,13-15,24,31H,3-6,11-12,16H2,1-2H3.
What are the key properties of 2-(dibutylamino)-1-[6,8-dichloro-2-(4-fluorophenyl)quinolin-4-yl]ethanol?
2-(dibutylamino)-1-[6,8-dichloro-2-(4-fluorophenyl)quinolin-4-yl]ethanol has a molecular weight of 463.42 g/mol, XLogP of 7.28, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibutylamino)-1-[6,8-dichloro-2-(4-fluorophenyl)quinolin-4-yl]ethanol is sourced from PubChem (CID 90669040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).