4-chloro-2-(4-fluoro-3-methylphenyl)-7-methylquinoline;1-ethenyl-4-pent-1-en-2-ylpiperazine

C28H33ClFN3 — CID 145292379

IUPAC4-chloro-2-(4-fluoro-3-methylphenyl)-7-methylquinoline;1-ethenyl-4-pent-1-en-2-ylpiperazine
SMILESC=CN1CCN(C(=C)CCC)CC1.Cc1ccc2c(Cl)cc(-c3ccc(F)c(C)c3)nc2c1
InChIInChI=1S/C17H13ClFN.C11H20N2/c1-10-3-5-13-14(18)9-16(20-17(13)7-10)12-4-6-15(19)11(2)8-12;1-4-6-11(3)13-9-7-12(5-2)8-10-13/h3-9H,1-2H3;5H,2-4,6-10H2,1H3
InChIKeyJRFQFYODIFWOSW-UHFFFAOYSA-N
MW466.04 g/mol
LogP7.37
Rot. Bonds5

About 4-chloro-2-(4-fluoro-3-methylphenyl)-7-methylquinoline;1-ethenyl-4-pent-1-en-2-ylpiperazine

4-chloro-2-(4-fluoro-3-methylphenyl)-7-methylquinoline;1-ethenyl-4-pent-1-en-2-ylpiperazine (PubChem CID 145292379) has the molecular formula C28H33ClFN3 and a molecular weight of 466.04 g/mol. Its IUPAC name is 4-chloro-2-(4-fluoro-3-methylphenyl)-7-methylquinoline;1-ethenyl-4-pent-1-en-2-ylpiperazine.

Molecular Properties

Compound Name4-chloro-2-(4-fluoro-3-methylphenyl)-7-methylquinoline;1-ethenyl-4-pent-1-en-2-ylpiperazine
PubChem CID145292379
Molecular FormulaC28H33ClFN3
Molecular Weight466.04 g/mol
Exact Mass465.23
IUPAC Name4-chloro-2-(4-fluoro-3-methylphenyl)-7-methylquinoline;1-ethenyl-4-pent-1-en-2-ylpiperazine
SMILESC=CN1CCN(C(=C)CCC)CC1.Cc1ccc2c(Cl)cc(-c3ccc(F)c(C)c3)nc2c1
InChIInChI=1S/C17H13ClFN.C11H20N2/c1-10-3-5-13-14(18)9-16(20-17(13)7-10)12-4-6-15(19)11(2)8-12;1-4-6-11(3)13-9-7-12(5-2)8-10-13/h3-9H,1-2H3;5H,2-4,6-10H2,1H3
InChIKeyJRFQFYODIFWOSW-UHFFFAOYSA-N
XLogP7.37
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.04
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-fluoro-3-methylphenyl)-7-methylquinoline;1-ethenyl-4-pent-1-en-2-ylpiperazine?
The IUPAC name of 4-chloro-2-(4-fluoro-3-methylphenyl)-7-methylquinoline;1-ethenyl-4-pent-1-en-2-ylpiperazine (CID 145292379) is 4-chloro-2-(4-fluoro-3-methylphenyl)-7-methylquinoline;1-ethenyl-4-pent-1-en-2-ylpiperazine.
What is the SMILES notation for 4-chloro-2-(4-fluoro-3-methylphenyl)-7-methylquinoline;1-ethenyl-4-pent-1-en-2-ylpiperazine?
The canonical SMILES for 4-chloro-2-(4-fluoro-3-methylphenyl)-7-methylquinoline;1-ethenyl-4-pent-1-en-2-ylpiperazine is C=CN1CCN(C(=C)CCC)CC1.Cc1ccc2c(Cl)cc(-c3ccc(F)c(C)c3)nc2c1.
What is the InChIKey of 4-chloro-2-(4-fluoro-3-methylphenyl)-7-methylquinoline;1-ethenyl-4-pent-1-en-2-ylpiperazine?
The InChIKey is JRFQFYODIFWOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN.C11H20N2/c1-10-3-5-13-14(18)9-16(20-17(13)7-10)12-4-6-15(19)11(2)8-12;1-4-6-11(3)13-9-7-12(5-2)8-10-13/h3-9H,1-2H3;5H,2-4,6-10H2,1H3.
What are the key properties of 4-chloro-2-(4-fluoro-3-methylphenyl)-7-methylquinoline;1-ethenyl-4-pent-1-en-2-ylpiperazine?
4-chloro-2-(4-fluoro-3-methylphenyl)-7-methylquinoline;1-ethenyl-4-pent-1-en-2-ylpiperazine has a molecular weight of 466.04 g/mol, XLogP of 7.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-fluoro-3-methylphenyl)-7-methylquinoline;1-ethenyl-4-pent-1-en-2-ylpiperazine is sourced from PubChem (CID 145292379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).