1-[6-chloro-7-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]-2-(dibutylamino)ethanol

C27H35ClN2O3 — CID 90669177

IUPAC1-[6-chloro-7-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]-2-(dibutylamino)ethanol
SMILESCCCCN(CCCC)CC(O)c1cc(-c2ccc(OC)cc2)nc2cc(OC)c(Cl)cc12
InChIInChI=1S/C27H35ClN2O3/c1-5-7-13-30(14-8-6-2)18-26(31)22-16-24(19-9-11-20(32-3)12-10-19)29-25-17-27(33-4)23(28)15-21(22)25/h9-12,15-17,26,31H,5-8,13-14,18H2,1-4H3
InChIKeyHEKHBVUBWUKKKH-UHFFFAOYSA-N
MW471.04 g/mol
LogP6.51
Rot. Bonds12

About 1-[6-chloro-7-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]-2-(dibutylamino)ethanol

1-[6-chloro-7-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]-2-(dibutylamino)ethanol (PubChem CID 90669177) has the molecular formula C27H35ClN2O3 and a molecular weight of 471.04 g/mol. Its IUPAC name is 1-[6-chloro-7-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]-2-(dibutylamino)ethanol.

Molecular Properties

Compound Name1-[6-chloro-7-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]-2-(dibutylamino)ethanol
PubChem CID90669177
Molecular FormulaC27H35ClN2O3
Molecular Weight471.04 g/mol
Exact Mass470.23
IUPAC Name1-[6-chloro-7-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]-2-(dibutylamino)ethanol
SMILESCCCCN(CCCC)CC(O)c1cc(-c2ccc(OC)cc2)nc2cc(OC)c(Cl)cc12
InChIInChI=1S/C27H35ClN2O3/c1-5-7-13-30(14-8-6-2)18-26(31)22-16-24(19-9-11-20(32-3)12-10-19)29-25-17-27(33-4)23(28)15-21(22)25/h9-12,15-17,26,31H,5-8,13-14,18H2,1-4H3
InChIKeyHEKHBVUBWUKKKH-UHFFFAOYSA-N
XLogP6.51
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.04
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-7-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]-2-(dibutylamino)ethanol?
The IUPAC name of 1-[6-chloro-7-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]-2-(dibutylamino)ethanol (CID 90669177) is 1-[6-chloro-7-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]-2-(dibutylamino)ethanol.
What is the SMILES notation for 1-[6-chloro-7-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]-2-(dibutylamino)ethanol?
The canonical SMILES for 1-[6-chloro-7-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]-2-(dibutylamino)ethanol is CCCCN(CCCC)CC(O)c1cc(-c2ccc(OC)cc2)nc2cc(OC)c(Cl)cc12.
What is the InChIKey of 1-[6-chloro-7-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]-2-(dibutylamino)ethanol?
The InChIKey is HEKHBVUBWUKKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN2O3/c1-5-7-13-30(14-8-6-2)18-26(31)22-16-24(19-9-11-20(32-3)12-10-19)29-25-17-27(33-4)23(28)15-21(22)25/h9-12,15-17,26,31H,5-8,13-14,18H2,1-4H3.
What are the key properties of 1-[6-chloro-7-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]-2-(dibutylamino)ethanol?
1-[6-chloro-7-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]-2-(dibutylamino)ethanol has a molecular weight of 471.04 g/mol, XLogP of 6.51, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-7-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]-2-(dibutylamino)ethanol is sourced from PubChem (CID 90669177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).