1-[2-(4-chlorophenyl)-6-methoxy-8-(trifluoromethyl)quinolin-4-yl]-2-(dibutylamino)ethanol

C27H32ClF3N2O2 — CID 90669043

IUPAC1-[2-(4-chlorophenyl)-6-methoxy-8-(trifluoromethyl)quinolin-4-yl]-2-(dibutylamino)ethanol
SMILESCCCCN(CCCC)CC(O)c1cc(-c2ccc(Cl)cc2)nc2c(C(F)(F)F)cc(OC)cc12
InChIInChI=1S/C27H32ClF3N2O2/c1-4-6-12-33(13-7-5-2)17-25(34)21-16-24(18-8-10-19(28)11-9-18)32-26-22(21)14-20(35-3)15-23(26)27(29,30)31/h8-11,14-16,25,34H,4-7,12-13,17H2,1-3H3
InChIKeyKLZDGZGAIAMGJY-UHFFFAOYSA-N
MW509.01 g/mol
LogP7.52
Rot. Bonds11

About 1-[2-(4-chlorophenyl)-6-methoxy-8-(trifluoromethyl)quinolin-4-yl]-2-(dibutylamino)ethanol

1-[2-(4-chlorophenyl)-6-methoxy-8-(trifluoromethyl)quinolin-4-yl]-2-(dibutylamino)ethanol (PubChem CID 90669043) has the molecular formula C27H32ClF3N2O2 and a molecular weight of 509.01 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-6-methoxy-8-(trifluoromethyl)quinolin-4-yl]-2-(dibutylamino)ethanol.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-6-methoxy-8-(trifluoromethyl)quinolin-4-yl]-2-(dibutylamino)ethanol
PubChem CID90669043
Molecular FormulaC27H32ClF3N2O2
Molecular Weight509.01 g/mol
Exact Mass508.21
IUPAC Name1-[2-(4-chlorophenyl)-6-methoxy-8-(trifluoromethyl)quinolin-4-yl]-2-(dibutylamino)ethanol
SMILESCCCCN(CCCC)CC(O)c1cc(-c2ccc(Cl)cc2)nc2c(C(F)(F)F)cc(OC)cc12
InChIInChI=1S/C27H32ClF3N2O2/c1-4-6-12-33(13-7-5-2)17-25(34)21-16-24(18-8-10-19(28)11-9-18)32-26-22(21)14-20(35-3)15-23(26)27(29,30)31/h8-11,14-16,25,34H,4-7,12-13,17H2,1-3H3
InChIKeyKLZDGZGAIAMGJY-UHFFFAOYSA-N
XLogP7.52
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.01
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-6-methoxy-8-(trifluoromethyl)quinolin-4-yl]-2-(dibutylamino)ethanol?
The IUPAC name of 1-[2-(4-chlorophenyl)-6-methoxy-8-(trifluoromethyl)quinolin-4-yl]-2-(dibutylamino)ethanol (CID 90669043) is 1-[2-(4-chlorophenyl)-6-methoxy-8-(trifluoromethyl)quinolin-4-yl]-2-(dibutylamino)ethanol.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-6-methoxy-8-(trifluoromethyl)quinolin-4-yl]-2-(dibutylamino)ethanol?
The canonical SMILES for 1-[2-(4-chlorophenyl)-6-methoxy-8-(trifluoromethyl)quinolin-4-yl]-2-(dibutylamino)ethanol is CCCCN(CCCC)CC(O)c1cc(-c2ccc(Cl)cc2)nc2c(C(F)(F)F)cc(OC)cc12.
What is the InChIKey of 1-[2-(4-chlorophenyl)-6-methoxy-8-(trifluoromethyl)quinolin-4-yl]-2-(dibutylamino)ethanol?
The InChIKey is KLZDGZGAIAMGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClF3N2O2/c1-4-6-12-33(13-7-5-2)17-25(34)21-16-24(18-8-10-19(28)11-9-18)32-26-22(21)14-20(35-3)15-23(26)27(29,30)31/h8-11,14-16,25,34H,4-7,12-13,17H2,1-3H3.
What are the key properties of 1-[2-(4-chlorophenyl)-6-methoxy-8-(trifluoromethyl)quinolin-4-yl]-2-(dibutylamino)ethanol?
1-[2-(4-chlorophenyl)-6-methoxy-8-(trifluoromethyl)quinolin-4-yl]-2-(dibutylamino)ethanol has a molecular weight of 509.01 g/mol, XLogP of 7.52, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-6-methoxy-8-(trifluoromethyl)quinolin-4-yl]-2-(dibutylamino)ethanol is sourced from PubChem (CID 90669043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).