(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one

C26H28FNO3 — CID 14757164

IUPAC(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1cc(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C26H28FNO3/c1-17(2)24-16-23(18-6-4-3-5-7-18)26(19-8-10-20(27)11-9-19)28(24)13-12-22-14-21(29)15-25(30)31-22/h3-11,16-17,21-22,29H,12-15H2,1-2H3/t21-,22-/m1/s1
InChIKeyQNMWKGJIZRTANI-FGZHOGPDSA-N
MW421.51 g/mol
LogP5.54
Rot. Bonds6

About (4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one

(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one (PubChem CID 14757164) has the molecular formula C26H28FNO3 and a molecular weight of 421.51 g/mol. Its IUPAC name is (4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
PubChem CID14757164
Molecular FormulaC26H28FNO3
Molecular Weight421.51 g/mol
Exact Mass421.21
IUPAC Name(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1cc(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C26H28FNO3/c1-17(2)24-16-23(18-6-4-3-5-7-18)26(19-8-10-20(27)11-9-19)28(24)13-12-22-14-21(29)15-25(30)31-22/h3-11,16-17,21-22,29H,12-15H2,1-2H3/t21-,22-/m1/s1
InChIKeyQNMWKGJIZRTANI-FGZHOGPDSA-N
XLogP5.54
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.51
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one (CID 14757164) is (4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one is CC(C)c1cc(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1.
What is the InChIKey of (4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one?
The InChIKey is QNMWKGJIZRTANI-FGZHOGPDSA-N. The full InChI is InChI=1S/C26H28FNO3/c1-17(2)24-16-23(18-6-4-3-5-7-18)26(19-8-10-20(27)11-9-19)28(24)13-12-22-14-21(29)15-25(30)31-22/h3-11,16-17,21-22,29H,12-15H2,1-2H3/t21-,22-/m1/s1.
What are the key properties of (4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one?
(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one has a molecular weight of 421.51 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 14757164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).