5-chloro-2-(3-fluorophenyl)quinoline-3-carbaldehyde;1-[5-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethanol;methane

C34H26Cl2F2N2O2 — CID 161354653

IUPAC5-chloro-2-(3-fluorophenyl)quinoline-3-carbaldehyde;1-[5-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethanol;methane
SMILESC.CC(O)c1cc2c(Cl)cccc2nc1-c1cccc(F)c1.O=Cc1cc2c(Cl)cccc2nc1-c1cccc(F)c1
InChIInChI=1S/C17H13ClFNO.C16H9ClFNO.CH4/c1-10(21)13-9-14-15(18)6-3-7-16(14)20-17(13)11-4-2-5-12(19)8-11;17-14-5-2-6-15-13(14)8-11(9-20)16(19-15)10-3-1-4-12(18)7-10;/h2-10,21H,1H3;1-9H;1H4
InChIKeyVOJLSDWFXCFANK-UHFFFAOYSA-N
MW603.50 g/mol
LogP9.89
Rot. Bonds4

About 5-chloro-2-(3-fluorophenyl)quinoline-3-carbaldehyde;1-[5-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethanol;methane

5-chloro-2-(3-fluorophenyl)quinoline-3-carbaldehyde;1-[5-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethanol;methane (PubChem CID 161354653) has the molecular formula C34H26Cl2F2N2O2 and a molecular weight of 603.50 g/mol. Its IUPAC name is 5-chloro-2-(3-fluorophenyl)quinoline-3-carbaldehyde;1-[5-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethanol;methane.

Molecular Properties

Compound Name5-chloro-2-(3-fluorophenyl)quinoline-3-carbaldehyde;1-[5-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethanol;methane
PubChem CID161354653
Molecular FormulaC34H26Cl2F2N2O2
Molecular Weight603.50 g/mol
Exact Mass602.13
IUPAC Name5-chloro-2-(3-fluorophenyl)quinoline-3-carbaldehyde;1-[5-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethanol;methane
SMILESC.CC(O)c1cc2c(Cl)cccc2nc1-c1cccc(F)c1.O=Cc1cc2c(Cl)cccc2nc1-c1cccc(F)c1
InChIInChI=1S/C17H13ClFNO.C16H9ClFNO.CH4/c1-10(21)13-9-14-15(18)6-3-7-16(14)20-17(13)11-4-2-5-12(19)8-11;17-14-5-2-6-15-13(14)8-11(9-20)16(19-15)10-3-1-4-12(18)7-10;/h2-10,21H,1H3;1-9H;1H4
InChIKeyVOJLSDWFXCFANK-UHFFFAOYSA-N
XLogP9.89
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.50
LogP ≤ 59.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-fluorophenyl)quinoline-3-carbaldehyde;1-[5-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethanol;methane?
The IUPAC name of 5-chloro-2-(3-fluorophenyl)quinoline-3-carbaldehyde;1-[5-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethanol;methane (CID 161354653) is 5-chloro-2-(3-fluorophenyl)quinoline-3-carbaldehyde;1-[5-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethanol;methane.
What is the SMILES notation for 5-chloro-2-(3-fluorophenyl)quinoline-3-carbaldehyde;1-[5-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethanol;methane?
The canonical SMILES for 5-chloro-2-(3-fluorophenyl)quinoline-3-carbaldehyde;1-[5-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethanol;methane is C.CC(O)c1cc2c(Cl)cccc2nc1-c1cccc(F)c1.O=Cc1cc2c(Cl)cccc2nc1-c1cccc(F)c1.
What is the InChIKey of 5-chloro-2-(3-fluorophenyl)quinoline-3-carbaldehyde;1-[5-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethanol;methane?
The InChIKey is VOJLSDWFXCFANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFNO.C16H9ClFNO.CH4/c1-10(21)13-9-14-15(18)6-3-7-16(14)20-17(13)11-4-2-5-12(19)8-11;17-14-5-2-6-15-13(14)8-11(9-20)16(19-15)10-3-1-4-12(18)7-10;/h2-10,21H,1H3;1-9H;1H4.
What are the key properties of 5-chloro-2-(3-fluorophenyl)quinoline-3-carbaldehyde;1-[5-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethanol;methane?
5-chloro-2-(3-fluorophenyl)quinoline-3-carbaldehyde;1-[5-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethanol;methane has a molecular weight of 603.50 g/mol, XLogP of 9.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-fluorophenyl)quinoline-3-carbaldehyde;1-[5-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethanol;methane is sourced from PubChem (CID 161354653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).