(4R,6S)-6-[(E)-2-[2-cyclohexyl-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one

C30H30FNO3 — CID 14460213

IUPAC(4R,6S)-6-[(E)-2-[2-cyclohexyl-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
SMILESO=C1C[C@H](O)C[C@@H](/C=C/c2c(-c3ccc(F)cc3)cc(-c3ccccc3)nc2C2CCCCC2)O1
InChIInChI=1S/C30H30FNO3/c31-23-13-11-20(12-14-23)27-19-28(21-7-3-1-4-8-21)32-30(22-9-5-2-6-10-22)26(27)16-15-25-17-24(33)18-29(34)35-25/h1,3-4,7-8,11-16,19,22,24-25,33H,2,5-6,9-10,17-18H2/b16-15+/t24-,25-/m1/s1
InChIKeyRLORTZFLTXGQMX-MOCODALISA-N
MW471.57 g/mol
LogP6.68
Rot. Bonds5

About (4R,6S)-6-[(E)-2-[2-cyclohexyl-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one

(4R,6S)-6-[(E)-2-[2-cyclohexyl-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 14460213) has the molecular formula C30H30FNO3 and a molecular weight of 471.57 g/mol. Its IUPAC name is (4R,6S)-6-[(E)-2-[2-cyclohexyl-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[(E)-2-[2-cyclohexyl-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID14460213
Molecular FormulaC30H30FNO3
Molecular Weight471.57 g/mol
Exact Mass471.22
IUPAC Name(4R,6S)-6-[(E)-2-[2-cyclohexyl-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
SMILESO=C1C[C@H](O)C[C@@H](/C=C/c2c(-c3ccc(F)cc3)cc(-c3ccccc3)nc2C2CCCCC2)O1
InChIInChI=1S/C30H30FNO3/c31-23-13-11-20(12-14-23)27-19-28(21-7-3-1-4-8-21)32-30(22-9-5-2-6-10-22)26(27)16-15-25-17-24(33)18-29(34)35-25/h1,3-4,7-8,11-16,19,22,24-25,33H,2,5-6,9-10,17-18H2/b16-15+/t24-,25-/m1/s1
InChIKeyRLORTZFLTXGQMX-MOCODALISA-N
XLogP6.68
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.57
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[(E)-2-[2-cyclohexyl-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[(E)-2-[2-cyclohexyl-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one (CID 14460213) is (4R,6S)-6-[(E)-2-[2-cyclohexyl-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6S)-6-[(E)-2-[2-cyclohexyl-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[(E)-2-[2-cyclohexyl-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one is O=C1C[C@H](O)C[C@@H](/C=C/c2c(-c3ccc(F)cc3)cc(-c3ccccc3)nc2C2CCCCC2)O1.
What is the InChIKey of (4R,6S)-6-[(E)-2-[2-cyclohexyl-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is RLORTZFLTXGQMX-MOCODALISA-N. The full InChI is InChI=1S/C30H30FNO3/c31-23-13-11-20(12-14-23)27-19-28(21-7-3-1-4-8-21)32-30(22-9-5-2-6-10-22)26(27)16-15-25-17-24(33)18-29(34)35-25/h1,3-4,7-8,11-16,19,22,24-25,33H,2,5-6,9-10,17-18H2/b16-15+/t24-,25-/m1/s1.
What are the key properties of (4R,6S)-6-[(E)-2-[2-cyclohexyl-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?
(4R,6S)-6-[(E)-2-[2-cyclohexyl-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 471.57 g/mol, XLogP of 6.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-[(E)-2-[2-cyclohexyl-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 14460213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).