4-chloro-2-(3,5-difluoro-4-methylphenyl)-7-[1-(4-pent-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline

C27H28ClF2N3 — CID 129029091

IUPAC4-chloro-2-(3,5-difluoro-4-methylphenyl)-7-[1-(4-pent-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline
SMILESC=C(CCC)N1CCN(C(=C)c2ccc3c(Cl)cc(-c4cc(F)c(C)c(F)c4)nc3c2)CC1
InChIInChI=1S/C27H28ClF2N3/c1-5-6-17(2)32-9-11-33(12-10-32)19(4)20-7-8-22-23(28)16-26(31-27(22)15-20)21-13-24(29)18(3)25(30)14-21/h7-8,13-16H,2,4-6,9-12H2,1,3H3
InChIKeyQEEZUWKZYBRHEI-UHFFFAOYSA-N
MW467.99 g/mol
LogP7.04
Rot. Bonds6

About 4-chloro-2-(3,5-difluoro-4-methylphenyl)-7-[1-(4-pent-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline

4-chloro-2-(3,5-difluoro-4-methylphenyl)-7-[1-(4-pent-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline (PubChem CID 129029091) has the molecular formula C27H28ClF2N3 and a molecular weight of 467.99 g/mol. Its IUPAC name is 4-chloro-2-(3,5-difluoro-4-methylphenyl)-7-[1-(4-pent-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline.

Molecular Properties

Compound Name4-chloro-2-(3,5-difluoro-4-methylphenyl)-7-[1-(4-pent-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline
PubChem CID129029091
Molecular FormulaC27H28ClF2N3
Molecular Weight467.99 g/mol
Exact Mass467.19
IUPAC Name4-chloro-2-(3,5-difluoro-4-methylphenyl)-7-[1-(4-pent-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline
SMILESC=C(CCC)N1CCN(C(=C)c2ccc3c(Cl)cc(-c4cc(F)c(C)c(F)c4)nc3c2)CC1
InChIInChI=1S/C27H28ClF2N3/c1-5-6-17(2)32-9-11-33(12-10-32)19(4)20-7-8-22-23(28)16-26(31-27(22)15-20)21-13-24(29)18(3)25(30)14-21/h7-8,13-16H,2,4-6,9-12H2,1,3H3
InChIKeyQEEZUWKZYBRHEI-UHFFFAOYSA-N
XLogP7.04
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.99
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3,5-difluoro-4-methylphenyl)-7-[1-(4-pent-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline?
The IUPAC name of 4-chloro-2-(3,5-difluoro-4-methylphenyl)-7-[1-(4-pent-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline (CID 129029091) is 4-chloro-2-(3,5-difluoro-4-methylphenyl)-7-[1-(4-pent-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline.
What is the SMILES notation for 4-chloro-2-(3,5-difluoro-4-methylphenyl)-7-[1-(4-pent-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline?
The canonical SMILES for 4-chloro-2-(3,5-difluoro-4-methylphenyl)-7-[1-(4-pent-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline is C=C(CCC)N1CCN(C(=C)c2ccc3c(Cl)cc(-c4cc(F)c(C)c(F)c4)nc3c2)CC1.
What is the InChIKey of 4-chloro-2-(3,5-difluoro-4-methylphenyl)-7-[1-(4-pent-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline?
The InChIKey is QEEZUWKZYBRHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF2N3/c1-5-6-17(2)32-9-11-33(12-10-32)19(4)20-7-8-22-23(28)16-26(31-27(22)15-20)21-13-24(29)18(3)25(30)14-21/h7-8,13-16H,2,4-6,9-12H2,1,3H3.
What are the key properties of 4-chloro-2-(3,5-difluoro-4-methylphenyl)-7-[1-(4-pent-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline?
4-chloro-2-(3,5-difluoro-4-methylphenyl)-7-[1-(4-pent-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline has a molecular weight of 467.99 g/mol, XLogP of 7.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3,5-difluoro-4-methylphenyl)-7-[1-(4-pent-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline is sourced from PubChem (CID 129029091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).