(E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxyhept-6-en-3-one

C25H24FNO2 — CID 23401521

IUPAC(E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxyhept-6-en-3-one
SMILESCCC(=O)CC(O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1
InChIInChI=1S/C25H24FNO2/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/h3-6,9-14,17,20,29H,2,7-8,15H2,1H3/b14-13+
InChIKeyGMYVFLBDLYESCQ-BUHFOSPRSA-N
MW389.47 g/mol
LogP5.66
Rot. Bonds7

About (E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxyhept-6-en-3-one

(E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxyhept-6-en-3-one (PubChem CID 23401521) has the molecular formula C25H24FNO2 and a molecular weight of 389.47 g/mol. Its IUPAC name is (E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxyhept-6-en-3-one.

Molecular Properties

Compound Name(E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxyhept-6-en-3-one
PubChem CID23401521
Molecular FormulaC25H24FNO2
Molecular Weight389.47 g/mol
Exact Mass389.18
IUPAC Name(E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxyhept-6-en-3-one
SMILESCCC(=O)CC(O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1
InChIInChI=1S/C25H24FNO2/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/h3-6,9-14,17,20,29H,2,7-8,15H2,1H3/b14-13+
InChIKeyGMYVFLBDLYESCQ-BUHFOSPRSA-N
XLogP5.66
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.47
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxyhept-6-en-3-one?
The IUPAC name of (E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxyhept-6-en-3-one (CID 23401521) is (E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxyhept-6-en-3-one.
What is the SMILES notation for (E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxyhept-6-en-3-one?
The canonical SMILES for (E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxyhept-6-en-3-one is CCC(=O)CC(O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.
What is the InChIKey of (E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxyhept-6-en-3-one?
The InChIKey is GMYVFLBDLYESCQ-BUHFOSPRSA-N. The full InChI is InChI=1S/C25H24FNO2/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/h3-6,9-14,17,20,29H,2,7-8,15H2,1H3/b14-13+.
What are the key properties of (E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxyhept-6-en-3-one?
(E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxyhept-6-en-3-one has a molecular weight of 389.47 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxyhept-6-en-3-one is sourced from PubChem (CID 23401521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).