8-chloro-2-[2-(trifluoromethoxy)phenyl]quinoline-3-carbaldehyde;[8-chloro-2-[2-(trifluoromethoxy)phenyl]quinolin-3-yl]methanol

C34H20Cl2F6N2O4 — CID 160707270

IUPAC8-chloro-2-[2-(trifluoromethoxy)phenyl]quinoline-3-carbaldehyde;[8-chloro-2-[2-(trifluoromethoxy)phenyl]quinolin-3-yl]methanol
SMILESO=Cc1cc2cccc(Cl)c2nc1-c1ccccc1OC(F)(F)F.OCc1cc2cccc(Cl)c2nc1-c1ccccc1OC(F)(F)F
InChIInChI=1S/C17H11ClF3NO2.C17H9ClF3NO2/c2*18-13-6-3-4-10-8-11(9-23)15(22-16(10)13)12-5-1-2-7-14(12)24-17(19,20)21/h1-8,23H,9H2;1-9H
InChIKeyRRJUGOBKSUJSHV-UHFFFAOYSA-N
MW705.44 g/mol
LogP10.21
Rot. Bonds6

About 8-chloro-2-[2-(trifluoromethoxy)phenyl]quinoline-3-carbaldehyde;[8-chloro-2-[2-(trifluoromethoxy)phenyl]quinolin-3-yl]methanol

8-chloro-2-[2-(trifluoromethoxy)phenyl]quinoline-3-carbaldehyde;[8-chloro-2-[2-(trifluoromethoxy)phenyl]quinolin-3-yl]methanol (PubChem CID 160707270) has the molecular formula C34H20Cl2F6N2O4 and a molecular weight of 705.44 g/mol. Its IUPAC name is 8-chloro-2-[2-(trifluoromethoxy)phenyl]quinoline-3-carbaldehyde;[8-chloro-2-[2-(trifluoromethoxy)phenyl]quinolin-3-yl]methanol.

Molecular Properties

Compound Name8-chloro-2-[2-(trifluoromethoxy)phenyl]quinoline-3-carbaldehyde;[8-chloro-2-[2-(trifluoromethoxy)phenyl]quinolin-3-yl]methanol
PubChem CID160707270
Molecular FormulaC34H20Cl2F6N2O4
Molecular Weight705.44 g/mol
Exact Mass704.07
IUPAC Name8-chloro-2-[2-(trifluoromethoxy)phenyl]quinoline-3-carbaldehyde;[8-chloro-2-[2-(trifluoromethoxy)phenyl]quinolin-3-yl]methanol
SMILESO=Cc1cc2cccc(Cl)c2nc1-c1ccccc1OC(F)(F)F.OCc1cc2cccc(Cl)c2nc1-c1ccccc1OC(F)(F)F
InChIInChI=1S/C17H11ClF3NO2.C17H9ClF3NO2/c2*18-13-6-3-4-10-8-11(9-23)15(22-16(10)13)12-5-1-2-7-14(12)24-17(19,20)21/h1-8,23H,9H2;1-9H
InChIKeyRRJUGOBKSUJSHV-UHFFFAOYSA-N
XLogP10.21
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.44
LogP ≤ 510.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[2-(trifluoromethoxy)phenyl]quinoline-3-carbaldehyde;[8-chloro-2-[2-(trifluoromethoxy)phenyl]quinolin-3-yl]methanol?
The IUPAC name of 8-chloro-2-[2-(trifluoromethoxy)phenyl]quinoline-3-carbaldehyde;[8-chloro-2-[2-(trifluoromethoxy)phenyl]quinolin-3-yl]methanol (CID 160707270) is 8-chloro-2-[2-(trifluoromethoxy)phenyl]quinoline-3-carbaldehyde;[8-chloro-2-[2-(trifluoromethoxy)phenyl]quinolin-3-yl]methanol.
What is the SMILES notation for 8-chloro-2-[2-(trifluoromethoxy)phenyl]quinoline-3-carbaldehyde;[8-chloro-2-[2-(trifluoromethoxy)phenyl]quinolin-3-yl]methanol?
The canonical SMILES for 8-chloro-2-[2-(trifluoromethoxy)phenyl]quinoline-3-carbaldehyde;[8-chloro-2-[2-(trifluoromethoxy)phenyl]quinolin-3-yl]methanol is O=Cc1cc2cccc(Cl)c2nc1-c1ccccc1OC(F)(F)F.OCc1cc2cccc(Cl)c2nc1-c1ccccc1OC(F)(F)F.
What is the InChIKey of 8-chloro-2-[2-(trifluoromethoxy)phenyl]quinoline-3-carbaldehyde;[8-chloro-2-[2-(trifluoromethoxy)phenyl]quinolin-3-yl]methanol?
The InChIKey is RRJUGOBKSUJSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3NO2.C17H9ClF3NO2/c2*18-13-6-3-4-10-8-11(9-23)15(22-16(10)13)12-5-1-2-7-14(12)24-17(19,20)21/h1-8,23H,9H2;1-9H.
What are the key properties of 8-chloro-2-[2-(trifluoromethoxy)phenyl]quinoline-3-carbaldehyde;[8-chloro-2-[2-(trifluoromethoxy)phenyl]quinolin-3-yl]methanol?
8-chloro-2-[2-(trifluoromethoxy)phenyl]quinoline-3-carbaldehyde;[8-chloro-2-[2-(trifluoromethoxy)phenyl]quinolin-3-yl]methanol has a molecular weight of 705.44 g/mol, XLogP of 10.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[2-(trifluoromethoxy)phenyl]quinoline-3-carbaldehyde;[8-chloro-2-[2-(trifluoromethoxy)phenyl]quinolin-3-yl]methanol is sourced from PubChem (CID 160707270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).