(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-(4-methoxyphenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one

C28H28FNO4 — CID 70363237

IUPAC(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-(4-methoxyphenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
SMILESCOc1ccc(-c2cc(-c3ccc(F)cc3)nc(C(C)C)c2/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)cc1
InChIInChI=1S/C28H28FNO4/c1-17(2)28-24(13-12-23-14-21(31)15-27(32)34-23)25(18-6-10-22(33-3)11-7-18)16-26(30-28)19-4-8-20(29)9-5-19/h4-13,16-17,21,23,31H,14-15H2,1-3H3/b13-12+/t21-,23-/m1/s1
InChIKeyGMOHUUIZMZZUOV-KPEHQHOOSA-N
MW461.53 g/mol
LogP5.77
Rot. Bonds6

About (4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-(4-methoxyphenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one

(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-(4-methoxyphenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 70363237) has the molecular formula C28H28FNO4 and a molecular weight of 461.53 g/mol. Its IUPAC name is (4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-(4-methoxyphenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-(4-methoxyphenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID70363237
Molecular FormulaC28H28FNO4
Molecular Weight461.53 g/mol
Exact Mass461.20
IUPAC Name(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-(4-methoxyphenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
SMILESCOc1ccc(-c2cc(-c3ccc(F)cc3)nc(C(C)C)c2/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)cc1
InChIInChI=1S/C28H28FNO4/c1-17(2)28-24(13-12-23-14-21(31)15-27(32)34-23)25(18-6-10-22(33-3)11-7-18)16-26(30-28)19-4-8-20(29)9-5-19/h4-13,16-17,21,23,31H,14-15H2,1-3H3/b13-12+/t21-,23-/m1/s1
InChIKeyGMOHUUIZMZZUOV-KPEHQHOOSA-N
XLogP5.77
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-(4-methoxyphenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-(4-methoxyphenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one (CID 70363237) is (4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-(4-methoxyphenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-(4-methoxyphenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-(4-methoxyphenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one is COc1ccc(-c2cc(-c3ccc(F)cc3)nc(C(C)C)c2/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)cc1.
What is the InChIKey of (4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-(4-methoxyphenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is GMOHUUIZMZZUOV-KPEHQHOOSA-N. The full InChI is InChI=1S/C28H28FNO4/c1-17(2)28-24(13-12-23-14-21(31)15-27(32)34-23)25(18-6-10-22(33-3)11-7-18)16-26(30-28)19-4-8-20(29)9-5-19/h4-13,16-17,21,23,31H,14-15H2,1-3H3/b13-12+/t21-,23-/m1/s1.
What are the key properties of (4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-(4-methoxyphenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?
(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-(4-methoxyphenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 461.53 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-(4-methoxyphenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 70363237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).