(4R)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one

C25H22FNO3 — CID 59036960

IUPAC(4R)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESO=C1C[C@H](O)CC(/C=C/c2c(C3CC3)nc3ccccc3c2-c2ccc(F)cc2)O1
InChIInChI=1S/C25H22FNO3/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-19-13-18(28)14-23(29)30-19/h1-4,7-12,16,18-19,28H,5-6,13-14H2/b12-11+/t18-,19?/m1/s1
InChIKeyXJVKVAFYQRWVAJ-HRYKLGGKSA-N
MW403.45 g/mol
LogP5.00
Rot. Bonds4

About (4R)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one

(4R)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 59036960) has the molecular formula C25H22FNO3 and a molecular weight of 403.45 g/mol. Its IUPAC name is (4R)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID59036960
Molecular FormulaC25H22FNO3
Molecular Weight403.45 g/mol
Exact Mass403.16
IUPAC Name(4R)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESO=C1C[C@H](O)CC(/C=C/c2c(C3CC3)nc3ccccc3c2-c2ccc(F)cc2)O1
InChIInChI=1S/C25H22FNO3/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-19-13-18(28)14-23(29)30-19/h1-4,7-12,16,18-19,28H,5-6,13-14H2/b12-11+/t18-,19?/m1/s1
InChIKeyXJVKVAFYQRWVAJ-HRYKLGGKSA-N
XLogP5.00
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4R)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one with MolForge

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Related Compounds

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CID 5282452
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CID 5282451
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CID 44370459
(4R)-6-{2-[2-ethyl-4-(4-fluorophenyl)-6-phenylpyridin-3-yl]ethyl}-4-hydroxyoxan-2-one
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(E)-6-{2-[4-(4-Fluoro-phenyl)-2,6-diisopropyl-pyridin-3-yl]-vinyl}-4-hydroxy-tetrahydro-pyran-2-one
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ITAVASTATIN Ca
CID 11251522
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CID 25069056
(4R)-6-[(E)-2-[6-tert-butyl-4-(4-fluorophenyl)-2-(propan-2-yl)pyridin-3-yl]ethenyl]-4-hydroxyoxan-2-one
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(E)-6-{2-[6-tert-Butyl-4-(4-fluoro-phenyl)-2-isopropyl-pyridin-3-yl]-vinyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 14460206
(E)-6-{2-[6-Cyclohexyl-4-(4-fluoro-phenyl)-2-isopropyl-pyridin-3-yl]-vinyl}-4-hydroxy-tetrahydro-pyran-2-one
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Frequently Asked Questions

What is the IUPAC name of (4R)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one (CID 59036960) is (4R)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one is O=C1C[C@H](O)CC(/C=C/c2c(C3CC3)nc3ccccc3c2-c2ccc(F)cc2)O1.
What is the InChIKey of (4R)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is XJVKVAFYQRWVAJ-HRYKLGGKSA-N. The full InChI is InChI=1S/C25H22FNO3/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-19-13-18(28)14-23(29)30-19/h1-4,7-12,16,18-19,28H,5-6,13-14H2/b12-11+/t18-,19?/m1/s1.
What are the key properties of (4R)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?
(4R)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 403.45 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 59036960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).