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

C33H22Cl2F2N2O2 — CID 157078864

IUPAC5-chloro-2-(3-fluorophenyl)quinoline-3-carbaldehyde;1-[5-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethanol
SMILESCC(O)c1cc2c(Cl)cccc2nc1-c1cccc(F)c1.O=Cc1cc2c(Cl)cccc2nc1-c1cccc(F)c1
InChIInChI=1S/C17H13ClFNO.C16H9ClFNO/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
InChIKeyADHHQFBVBWLQSK-UHFFFAOYSA-N
MW587.45 g/mol
LogP9.25
Rot. Bonds4

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

5-chloro-2-(3-fluorophenyl)quinoline-3-carbaldehyde;1-[5-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethanol (PubChem CID 157078864) has the molecular formula C33H22Cl2F2N2O2 and a molecular weight of 587.45 g/mol. Its IUPAC name is 5-chloro-2-(3-fluorophenyl)quinoline-3-carbaldehyde;1-[5-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethanol.

Molecular Properties

Compound Name5-chloro-2-(3-fluorophenyl)quinoline-3-carbaldehyde;1-[5-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethanol
PubChem CID157078864
Molecular FormulaC33H22Cl2F2N2O2
Molecular Weight587.45 g/mol
Exact Mass586.10
IUPAC Name5-chloro-2-(3-fluorophenyl)quinoline-3-carbaldehyde;1-[5-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethanol
SMILESCC(O)c1cc2c(Cl)cccc2nc1-c1cccc(F)c1.O=Cc1cc2c(Cl)cccc2nc1-c1cccc(F)c1
InChIInChI=1S/C17H13ClFNO.C16H9ClFNO/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
InChIKeyADHHQFBVBWLQSK-UHFFFAOYSA-N
XLogP9.25
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.45
LogP ≤ 59.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

7-Chloro-4-(2-fluoro-phenyl)-2-isopropyl-quinoline-3-carboxylic acid
CID 71556225
5-Chloro-4-(2-fluorophenyl)-2-propan-2-ylquinoline-3-carboxylic acid
CID 123210856
5-Chloro-2-cyclopropyl-4-(2-fluorophenyl)quinoline-3-carboxylic acid
CID 123864181
3-[2-Chloro-8-fluoro-3-(1-hydroxyethyl)quinolin-6-yl]-1-(2-chloro-8-fluoroquinolin-3-yl)propan-1-one
CID 154469249
8-Chloro-2-[2-(trifluoromethyl)phenyl]quinoline-3-carbaldehyde;[8-chloro-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol
CID 159565850
8-Chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinoline-3-carbaldehyde;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol
CID 159957654
3-(Chloromethyl)-8-methyl-2-[2-(trifluoromethyl)phenyl]quinoline;8-methyl-2-[2-(trifluoromethyl)phenyl]quinoline-3-carbaldehyde;[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol
CID 161231996
(2-Chloroquinolin-3-yl)methyl 7-fluoro-2-methylquinoline-3-carboxylate
CID 18289448
7-Chloroquinoline-3-carboxylic acid;(7-chloroquinolin-3-yl)methanol
CID 121365151
(3-Fluorophenyl)-quinolin-3-ylmethanol;(3-fluorophenyl)-quinolin-3-ylmethanone
CID 129079809
7-Chloro-4-(2-chlorophenyl)-2-propan-2-ylquinoline-3-carboxylic acid
CID 150573835
2-Amino-4-chlorobenzoic acid;4,7-dichloro-2-(2-fluorophenyl)-3-methylquinoline;1-(2-fluorophenyl)propan-1-one
CID 157068463

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?
The IUPAC name of 5-chloro-2-(3-fluorophenyl)quinoline-3-carbaldehyde;1-[5-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethanol (CID 157078864) is 5-chloro-2-(3-fluorophenyl)quinoline-3-carbaldehyde;1-[5-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethanol.
What is the SMILES notation for 5-chloro-2-(3-fluorophenyl)quinoline-3-carbaldehyde;1-[5-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethanol?
The canonical SMILES for 5-chloro-2-(3-fluorophenyl)quinoline-3-carbaldehyde;1-[5-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethanol is 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?
The InChIKey is ADHHQFBVBWLQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFNO.C16H9ClFNO/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.
What are the key properties of 5-chloro-2-(3-fluorophenyl)quinoline-3-carbaldehyde;1-[5-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethanol?
5-chloro-2-(3-fluorophenyl)quinoline-3-carbaldehyde;1-[5-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethanol has a molecular weight of 587.45 g/mol, XLogP of 9.25, 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 is sourced from PubChem (CID 157078864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).