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

C28H32ClF2N3 — CID 145292891

IUPAC4-chloro-2-(3,5-difluoro-4-methylphenyl)-7-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline;propane
SMILESC=C(C)N1CCN(C(=C)c2ccc3c(Cl)cc(-c4cc(F)c(C)c(F)c4)nc3c2)CC1.CCC
InChIInChI=1S/C25H24ClF2N3.C3H8/c1-15(2)30-7-9-31(10-8-30)17(4)18-5-6-20-21(26)14-24(29-25(20)13-18)19-11-22(27)16(3)23(28)12-19;1-3-2/h5-6,11-14H,1,4,7-10H2,2-3H3;3H2,1-2H3
InChIKeyBLPNGPGSSVLKCC-UHFFFAOYSA-N
MW484.03 g/mol
LogP7.68
Rot. Bonds4

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

4-chloro-2-(3,5-difluoro-4-methylphenyl)-7-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline;propane (PubChem CID 145292891) has the molecular formula C28H32ClF2N3 and a molecular weight of 484.03 g/mol. Its IUPAC name is 4-chloro-2-(3,5-difluoro-4-methylphenyl)-7-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline;propane.

Molecular Properties

Compound Name4-chloro-2-(3,5-difluoro-4-methylphenyl)-7-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline;propane
PubChem CID145292891
Molecular FormulaC28H32ClF2N3
Molecular Weight484.03 g/mol
Exact Mass483.23
IUPAC Name4-chloro-2-(3,5-difluoro-4-methylphenyl)-7-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline;propane
SMILESC=C(C)N1CCN(C(=C)c2ccc3c(Cl)cc(-c4cc(F)c(C)c(F)c4)nc3c2)CC1.CCC
InChIInChI=1S/C25H24ClF2N3.C3H8/c1-15(2)30-7-9-31(10-8-30)17(4)18-5-6-20-21(26)14-24(29-25(20)13-18)19-11-22(27)16(3)23(28)12-19;1-3-2/h5-6,11-14H,1,4,7-10H2,2-3H3;3H2,1-2H3
InChIKeyBLPNGPGSSVLKCC-UHFFFAOYSA-N
XLogP7.68
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.03
LogP ≤ 57.68
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-prop-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline;propane?
The IUPAC name of 4-chloro-2-(3,5-difluoro-4-methylphenyl)-7-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline;propane (CID 145292891) is 4-chloro-2-(3,5-difluoro-4-methylphenyl)-7-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline;propane.
What is the SMILES notation for 4-chloro-2-(3,5-difluoro-4-methylphenyl)-7-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline;propane?
The canonical SMILES for 4-chloro-2-(3,5-difluoro-4-methylphenyl)-7-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline;propane is C=C(C)N1CCN(C(=C)c2ccc3c(Cl)cc(-c4cc(F)c(C)c(F)c4)nc3c2)CC1.CCC.
What is the InChIKey of 4-chloro-2-(3,5-difluoro-4-methylphenyl)-7-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline;propane?
The InChIKey is BLPNGPGSSVLKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF2N3.C3H8/c1-15(2)30-7-9-31(10-8-30)17(4)18-5-6-20-21(26)14-24(29-25(20)13-18)19-11-22(27)16(3)23(28)12-19;1-3-2/h5-6,11-14H,1,4,7-10H2,2-3H3;3H2,1-2H3.
What are the key properties of 4-chloro-2-(3,5-difluoro-4-methylphenyl)-7-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline;propane?
4-chloro-2-(3,5-difluoro-4-methylphenyl)-7-[1-(4-prop-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline;propane has a molecular weight of 484.03 g/mol, XLogP of 7.68, 4 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-prop-1-en-2-ylpiperazin-1-yl)ethenyl]quinoline;propane is sourced from PubChem (CID 145292891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).