(E,4S)-6-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-hydroxyhex-5-en-2-one

C24H22FNO2 — CID 58850456

IUPAC(E,4S)-6-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-hydroxyhex-5-en-2-one
SMILESCC(=O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1
InChIInChI=1S/C24H22FNO2/c1-15(27)14-19(28)12-13-21-23(16-8-10-18(25)11-9-16)20-4-2-3-5-22(20)26-24(21)17-6-7-17/h2-5,8-13,17,19,28H,6-7,14H2,1H3/b13-12+/t19-/m1/s1
InChIKeyPVSPPPNGAVUFQA-JXOMPUQVSA-N
MW375.44 g/mol
LogP5.27
Rot. Bonds6

About (E,4S)-6-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-hydroxyhex-5-en-2-one

(E,4S)-6-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-hydroxyhex-5-en-2-one (PubChem CID 58850456) has the molecular formula C24H22FNO2 and a molecular weight of 375.44 g/mol. Its IUPAC name is (E,4S)-6-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-hydroxyhex-5-en-2-one.

Molecular Properties

Compound Name(E,4S)-6-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-hydroxyhex-5-en-2-one
PubChem CID58850456
Molecular FormulaC24H22FNO2
Molecular Weight375.44 g/mol
Exact Mass375.16
IUPAC Name(E,4S)-6-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-hydroxyhex-5-en-2-one
SMILESCC(=O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1
InChIInChI=1S/C24H22FNO2/c1-15(27)14-19(28)12-13-21-23(16-8-10-18(25)11-9-16)20-4-2-3-5-22(20)26-24(21)17-6-7-17/h2-5,8-13,17,19,28H,6-7,14H2,1H3/b13-12+/t19-/m1/s1
InChIKeyPVSPPPNGAVUFQA-JXOMPUQVSA-N
XLogP5.27
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.44
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E,4S)-6-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-hydroxyhex-5-en-2-one?
The IUPAC name of (E,4S)-6-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-hydroxyhex-5-en-2-one (CID 58850456) is (E,4S)-6-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-hydroxyhex-5-en-2-one.
What is the SMILES notation for (E,4S)-6-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-hydroxyhex-5-en-2-one?
The canonical SMILES for (E,4S)-6-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-hydroxyhex-5-en-2-one is CC(=O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.
What is the InChIKey of (E,4S)-6-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-hydroxyhex-5-en-2-one?
The InChIKey is PVSPPPNGAVUFQA-JXOMPUQVSA-N. The full InChI is InChI=1S/C24H22FNO2/c1-15(27)14-19(28)12-13-21-23(16-8-10-18(25)11-9-16)20-4-2-3-5-22(20)26-24(21)17-6-7-17/h2-5,8-13,17,19,28H,6-7,14H2,1H3/b13-12+/t19-/m1/s1.
What are the key properties of (E,4S)-6-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-hydroxyhex-5-en-2-one?
(E,4S)-6-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-hydroxyhex-5-en-2-one has a molecular weight of 375.44 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-6-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-hydroxyhex-5-en-2-one is sourced from PubChem (CID 58850456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).