(6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-2-hydroxyphenyl)quinolin-3-yl]ethenyl]oxan-2-one

C25H22FNO3 — CID 163495638

IUPAC(6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-2-hydroxyphenyl)quinolin-3-yl]ethenyl]oxan-2-one
SMILESO=C1CCC[C@@H](/C=C/c2c(C3CC3)nc3ccccc3c2-c2ccc(F)cc2O)O1
InChIInChI=1S/C25H22FNO3/c26-16-10-12-19(22(28)14-16)24-18-5-1-2-6-21(18)27-25(15-8-9-15)20(24)13-11-17-4-3-7-23(29)30-17/h1-2,5-6,10-15,17,28H,3-4,7-9H2/b13-11+/t17-/m0/s1
InChIKeyCQKSOHKOFJZYNH-HVJHFUJKSA-N
MW403.45 g/mol
LogP5.73
Rot. Bonds4

About (6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-2-hydroxyphenyl)quinolin-3-yl]ethenyl]oxan-2-one

(6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-2-hydroxyphenyl)quinolin-3-yl]ethenyl]oxan-2-one (PubChem CID 163495638) has the molecular formula C25H22FNO3 and a molecular weight of 403.45 g/mol. Its IUPAC name is (6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-2-hydroxyphenyl)quinolin-3-yl]ethenyl]oxan-2-one.

Molecular Properties

Compound Name(6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-2-hydroxyphenyl)quinolin-3-yl]ethenyl]oxan-2-one
PubChem CID163495638
Molecular FormulaC25H22FNO3
Molecular Weight403.45 g/mol
Exact Mass403.16
IUPAC Name(6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-2-hydroxyphenyl)quinolin-3-yl]ethenyl]oxan-2-one
SMILESO=C1CCC[C@@H](/C=C/c2c(C3CC3)nc3ccccc3c2-c2ccc(F)cc2O)O1
InChIInChI=1S/C25H22FNO3/c26-16-10-12-19(22(28)14-16)24-18-5-1-2-6-21(18)27-25(15-8-9-15)20(24)13-11-17-4-3-7-23(29)30-17/h1-2,5-6,10-15,17,28H,3-4,7-9H2/b13-11+/t17-/m0/s1
InChIKeyCQKSOHKOFJZYNH-HVJHFUJKSA-N
XLogP5.73
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.45
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-2-hydroxyphenyl)quinolin-3-yl]ethenyl]oxan-2-one with MolForge

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Related Compounds

6-[(4-Phenyl-2-quinolyl)oxy]hexanoic acid
CID 10019853
2-Methyl-6-(4-phenyl-quinolin-2-yloxy)-hexanoic acid
CID 10247237
6-[4-(2-Fluoro-phenyl)-quinolin-2-yloxy]-2,2-dimethyl-hexanoic acid
CID 11740566
Pitavastatin lactone
CID 9801294
6-{2-[4-(4-Fluoro-phenyl)-2-isopropyl-quinolin-3-yl]-vinyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 14229355
6-{2-[6-Fluoro-4-(4-fluoro-phenyl)-2-isopropyl-quinolin-3-yl]-vinyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 14780570
6-{2-[4-(4-Fluoro-phenyl)-2-isopropyl-6-methoxy-quinolin-3-yl]-vinyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 14780602
8-(4-Phenyl-quinolin-2-yloxy)-octanoic acid
CID 10021622
7-(4-Phenyl-quinolin-2-yloxy)-heptanoic acid
CID 10315808
2-[4-(Cyclopropylmethoxy)phenyl]-6-fluoroquinoline-4-carboxylic acid
CID 71817234
5-(4-Phenylquinolin-2-yl)oxypentanoic acid
CID 9996178
(4R)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 59036960

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-2-hydroxyphenyl)quinolin-3-yl]ethenyl]oxan-2-one?
The IUPAC name of (6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-2-hydroxyphenyl)quinolin-3-yl]ethenyl]oxan-2-one (CID 163495638) is (6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-2-hydroxyphenyl)quinolin-3-yl]ethenyl]oxan-2-one.
What is the SMILES notation for (6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-2-hydroxyphenyl)quinolin-3-yl]ethenyl]oxan-2-one?
The canonical SMILES for (6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-2-hydroxyphenyl)quinolin-3-yl]ethenyl]oxan-2-one is O=C1CCC[C@@H](/C=C/c2c(C3CC3)nc3ccccc3c2-c2ccc(F)cc2O)O1.
What is the InChIKey of (6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-2-hydroxyphenyl)quinolin-3-yl]ethenyl]oxan-2-one?
The InChIKey is CQKSOHKOFJZYNH-HVJHFUJKSA-N. The full InChI is InChI=1S/C25H22FNO3/c26-16-10-12-19(22(28)14-16)24-18-5-1-2-6-21(18)27-25(15-8-9-15)20(24)13-11-17-4-3-7-23(29)30-17/h1-2,5-6,10-15,17,28H,3-4,7-9H2/b13-11+/t17-/m0/s1.
What are the key properties of (6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-2-hydroxyphenyl)quinolin-3-yl]ethenyl]oxan-2-one?
(6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-2-hydroxyphenyl)quinolin-3-yl]ethenyl]oxan-2-one has a molecular weight of 403.45 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-2-hydroxyphenyl)quinolin-3-yl]ethenyl]oxan-2-one is sourced from PubChem (CID 163495638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).