6-[1-(3,5-dichlorophenyl)ethyl]-2-(4-fluorophenyl)-3-[(Z)-5-methyloct-5-enyl]quinoline

C32H32Cl2FN — CID 126659189

IUPAC6-[1-(3,5-dichlorophenyl)ethyl]-2-(4-fluorophenyl)-3-[(Z)-5-methyloct-5-enyl]quinoline
SMILESCC/C=C(/C)CCCCc1cc2cc(C(C)c3cc(Cl)cc(Cl)c3)ccc2nc1-c1ccc(F)cc1
InChIInChI=1S/C32H32Cl2FN/c1-4-7-21(2)8-5-6-9-25-17-27-16-24(22(3)26-18-28(33)20-29(34)19-26)12-15-31(27)36-32(25)23-10-13-30(35)14-11-23/h7,10-20,22H,4-6,8-9H2,1-3H3/b21-7-
InChIKeyHUBZAHGYLCSKSG-YXSASFKJSA-N
MW520.52 g/mol
LogP10.57
Rot. Bonds9

About 6-[1-(3,5-dichlorophenyl)ethyl]-2-(4-fluorophenyl)-3-[(Z)-5-methyloct-5-enyl]quinoline

6-[1-(3,5-dichlorophenyl)ethyl]-2-(4-fluorophenyl)-3-[(Z)-5-methyloct-5-enyl]quinoline (PubChem CID 126659189) has the molecular formula C32H32Cl2FN and a molecular weight of 520.52 g/mol. Its IUPAC name is 6-[1-(3,5-dichlorophenyl)ethyl]-2-(4-fluorophenyl)-3-[(Z)-5-methyloct-5-enyl]quinoline.

Molecular Properties

Compound Name6-[1-(3,5-dichlorophenyl)ethyl]-2-(4-fluorophenyl)-3-[(Z)-5-methyloct-5-enyl]quinoline
PubChem CID126659189
Molecular FormulaC32H32Cl2FN
Molecular Weight520.52 g/mol
Exact Mass519.19
IUPAC Name6-[1-(3,5-dichlorophenyl)ethyl]-2-(4-fluorophenyl)-3-[(Z)-5-methyloct-5-enyl]quinoline
SMILESCC/C=C(/C)CCCCc1cc2cc(C(C)c3cc(Cl)cc(Cl)c3)ccc2nc1-c1ccc(F)cc1
InChIInChI=1S/C32H32Cl2FN/c1-4-7-21(2)8-5-6-9-25-17-27-16-24(22(3)26-18-28(33)20-29(34)19-26)12-15-31(27)36-32(25)23-10-13-30(35)14-11-23/h7,10-20,22H,4-6,8-9H2,1-3H3/b21-7-
InChIKeyHUBZAHGYLCSKSG-YXSASFKJSA-N
XLogP10.57
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.52
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(3,5-dichlorophenyl)ethyl]-2-(4-fluorophenyl)-3-[(Z)-5-methyloct-5-enyl]quinoline?
The IUPAC name of 6-[1-(3,5-dichlorophenyl)ethyl]-2-(4-fluorophenyl)-3-[(Z)-5-methyloct-5-enyl]quinoline (CID 126659189) is 6-[1-(3,5-dichlorophenyl)ethyl]-2-(4-fluorophenyl)-3-[(Z)-5-methyloct-5-enyl]quinoline.
What is the SMILES notation for 6-[1-(3,5-dichlorophenyl)ethyl]-2-(4-fluorophenyl)-3-[(Z)-5-methyloct-5-enyl]quinoline?
The canonical SMILES for 6-[1-(3,5-dichlorophenyl)ethyl]-2-(4-fluorophenyl)-3-[(Z)-5-methyloct-5-enyl]quinoline is CC/C=C(/C)CCCCc1cc2cc(C(C)c3cc(Cl)cc(Cl)c3)ccc2nc1-c1ccc(F)cc1.
What is the InChIKey of 6-[1-(3,5-dichlorophenyl)ethyl]-2-(4-fluorophenyl)-3-[(Z)-5-methyloct-5-enyl]quinoline?
The InChIKey is HUBZAHGYLCSKSG-YXSASFKJSA-N. The full InChI is InChI=1S/C32H32Cl2FN/c1-4-7-21(2)8-5-6-9-25-17-27-16-24(22(3)26-18-28(33)20-29(34)19-26)12-15-31(27)36-32(25)23-10-13-30(35)14-11-23/h7,10-20,22H,4-6,8-9H2,1-3H3/b21-7-.
What are the key properties of 6-[1-(3,5-dichlorophenyl)ethyl]-2-(4-fluorophenyl)-3-[(Z)-5-methyloct-5-enyl]quinoline?
6-[1-(3,5-dichlorophenyl)ethyl]-2-(4-fluorophenyl)-3-[(Z)-5-methyloct-5-enyl]quinoline has a molecular weight of 520.52 g/mol, XLogP of 10.57, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(3,5-dichlorophenyl)ethyl]-2-(4-fluorophenyl)-3-[(Z)-5-methyloct-5-enyl]quinoline is sourced from PubChem (CID 126659189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).