(E)-1-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-1-ene-3,5-diol

C25H26FNO2 — CID 22412416

IUPAC(E)-1-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-1-ene-3,5-diol
SMILESCCC(O)CC(O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1
InChIInChI=1S/C25H26FNO2/c1-2-19(28)15-20(29)13-14-22-24(16-9-11-18(26)12-10-16)21-5-3-4-6-23(21)27-25(22)17-7-8-17/h3-6,9-14,17,19-20,28-29H,2,7-8,15H2,1H3/b14-13+
InChIKeyWKPZUCBZSGJGMI-BUHFOSPRSA-N
MW391.49 g/mol
LogP5.45
Rot. Bonds7

About (E)-1-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-1-ene-3,5-diol

(E)-1-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-1-ene-3,5-diol (PubChem CID 22412416) has the molecular formula C25H26FNO2 and a molecular weight of 391.49 g/mol. Its IUPAC name is (E)-1-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-1-ene-3,5-diol.

Molecular Properties

Compound Name(E)-1-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-1-ene-3,5-diol
PubChem CID22412416
Molecular FormulaC25H26FNO2
Molecular Weight391.49 g/mol
Exact Mass391.19
IUPAC Name(E)-1-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-1-ene-3,5-diol
SMILESCCC(O)CC(O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1
InChIInChI=1S/C25H26FNO2/c1-2-19(28)15-20(29)13-14-22-24(16-9-11-18(26)12-10-16)21-5-3-4-6-23(21)27-25(22)17-7-8-17/h3-6,9-14,17,19-20,28-29H,2,7-8,15H2,1H3/b14-13+
InChIKeyWKPZUCBZSGJGMI-BUHFOSPRSA-N
XLogP5.45
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.49
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;(E,3S,5S)-1-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-1-ene-3,5-diol
CID 159019647
calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;bis((E,3S,5S)-1-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-1-ene-3,5-diol)
CID 158223348
(Z,3S,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 100942119
(E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 6366718
calcium;bis((E,1R,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-1,3,5-trihydroxyhept-6-en-1-olate);pentahydrate
CID 140809264
ethyl (Z,3S,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
CID 97041538
calcium;(E,3R,5R)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 173005876
butan-2-yl (E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
CID 10184138
3-methylbutyl (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
CID 141455581
ethyl (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;ethyl (E,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate;methane
CID 161429651
benzylazanium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
CID 11214694
(3R,5S)-7-[2-cyclopropyl-4-(4-hydroxyphenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 136652607

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-1-ene-3,5-diol?
The IUPAC name of (E)-1-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-1-ene-3,5-diol (CID 22412416) is (E)-1-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-1-ene-3,5-diol.
What is the SMILES notation for (E)-1-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-1-ene-3,5-diol?
The canonical SMILES for (E)-1-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-1-ene-3,5-diol is CCC(O)CC(O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.
What is the InChIKey of (E)-1-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-1-ene-3,5-diol?
The InChIKey is WKPZUCBZSGJGMI-BUHFOSPRSA-N. The full InChI is InChI=1S/C25H26FNO2/c1-2-19(28)15-20(29)13-14-22-24(16-9-11-18(26)12-10-16)21-5-3-4-6-23(21)27-25(22)17-7-8-17/h3-6,9-14,17,19-20,28-29H,2,7-8,15H2,1H3/b14-13+.
What are the key properties of (E)-1-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-1-ene-3,5-diol?
(E)-1-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-1-ene-3,5-diol has a molecular weight of 391.49 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-1-ene-3,5-diol is sourced from PubChem (CID 22412416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).