(4R,6R)-6-[2-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one

C18H20FNO3 — CID 18606835

IUPAC(4R,6R)-6-[2-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
SMILESCc1ccc(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C18H20FNO3/c1-12-2-7-17(13-3-5-14(19)6-4-13)20(12)9-8-16-10-15(21)11-18(22)23-16/h2-7,15-16,21H,8-11H2,1H3/t15-,16-/m1/s1
InChIKeyQNKLRMPQOSICFR-HZPDHXFCSA-N
MW317.36 g/mol
LogP3.06
Rot. Bonds4

About (4R,6R)-6-[2-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one

(4R,6R)-6-[2-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one (PubChem CID 18606835) has the molecular formula C18H20FNO3 and a molecular weight of 317.36 g/mol. Its IUPAC name is (4R,6R)-6-[2-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6R)-6-[2-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
PubChem CID18606835
Molecular FormulaC18H20FNO3
Molecular Weight317.36 g/mol
Exact Mass317.14
IUPAC Name(4R,6R)-6-[2-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
SMILESCc1ccc(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C18H20FNO3/c1-12-2-7-17(13-3-5-14(19)6-4-13)20(12)9-8-16-10-15(21)11-18(22)23-16/h2-7,15-16,21H,8-11H2,1H3/t15-,16-/m1/s1
InChIKeyQNKLRMPQOSICFR-HZPDHXFCSA-N
XLogP3.06
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

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Related Compounds

PD 123244-15
CID 23689273
6-{2-[4-(4-Fluoro-phenyl)-2-isopropyl-6-phenyl-pyridin-3-yl]-ethyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 44370459
(4R)-6-{2-[2-ethyl-4-(4-fluorophenyl)-6-phenylpyridin-3-yl]ethyl}-4-hydroxyoxan-2-one
CID 44370460
Sodium 7-[4-(4-fluorophenyl)-1-phenyl-2-propan-2-ylpyrrol-3-yl]-3,5-dihydroxyheptanoate
CID 23714444
(3R,5S,6E)-7-[2,3-bis(4-fluorophenyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyhept-6-enoic acid
CID 44392476
(3R,5R)-7-[1-cyclohexyl-4-(4-fluorophenyl)-2-(propan-2-yl)-1H-pyrrol-3-yl]-3,5-dihydroxyheptanoate
CID 56947023
(3R,5R)-7-[4-(4-fluorophenyl)-2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl]-3,5-dihydroxyheptanoate
CID 56947026
sodium (3R,5R)-7-[1-cyclohexyl-4-(4-fluorophenyl)-2-propan-2-ylpyrrol-3-yl]-3,5-dihydroxyheptanoate
CID 44374825
sodium (3R,5R)-7-[4-(4-fluorophenyl)-1,2-di(propan-2-yl)pyrrol-3-yl]-3,5-dihydroxyheptanoate
CID 44374858
sodium (3R,5R)-7-[4-(4-fluorophenyl)-2-methyl-1-propan-2-ylpyrrol-3-yl]-3,5-dihydroxyheptanoate
CID 44374861
sodium (3R,5R)-7-[4-(4-fluorophenyl)-2,5-dimethyl-1-phenylpyrrol-3-yl]-3,5-dihydroxyheptanoate
CID 44374879
3-[1-(2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]propanoic acid
CID 893329

Frequently Asked Questions

What is the IUPAC name of (4R,6R)-6-[2-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6R)-6-[2-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one (CID 18606835) is (4R,6R)-6-[2-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6R)-6-[2-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6R)-6-[2-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one is Cc1ccc(-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)-5-methylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one?
The InChIKey is QNKLRMPQOSICFR-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H20FNO3/c1-12-2-7-17(13-3-5-14(19)6-4-13)20(12)9-8-16-10-15(21)11-18(22)23-16/h2-7,15-16,21H,8-11H2,1H3/t15-,16-/m1/s1.
What are the key properties of (4R,6R)-6-[2-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one?
(4R,6R)-6-[2-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one has a molecular weight of 317.36 g/mol, XLogP of 3.06, 4 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)-5-methylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 18606835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).