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

C24H32FNO3 — CID 54066102

IUPAC(4R,6R)-6-[2-[3,4-diethyl-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
SMILESCCc1c(CC)c(C(C)C)n(CC[C@@H]2C[C@@H](O)CC(=O)O2)c1-c1ccc(F)cc1
InChIInChI=1S/C24H32FNO3/c1-5-20-21(6-2)24(16-7-9-17(25)10-8-16)26(23(20)15(3)4)12-11-19-13-18(27)14-22(28)29-19/h7-10,15,18-19,27H,5-6,11-14H2,1-4H3/t18-,19-/m1/s1
InChIKeyMDCJGIDGBYXKMS-RTBURBONSA-N
MW401.52 g/mol
LogP5.00
Rot. Bonds7

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

(4R,6R)-6-[2-[3,4-diethyl-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one (PubChem CID 54066102) has the molecular formula C24H32FNO3 and a molecular weight of 401.52 g/mol. Its IUPAC name is (4R,6R)-6-[2-[3,4-diethyl-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6R)-6-[2-[3,4-diethyl-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
PubChem CID54066102
Molecular FormulaC24H32FNO3
Molecular Weight401.52 g/mol
Exact Mass401.24
IUPAC Name(4R,6R)-6-[2-[3,4-diethyl-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
SMILESCCc1c(CC)c(C(C)C)n(CC[C@@H]2C[C@@H](O)CC(=O)O2)c1-c1ccc(F)cc1
InChIInChI=1S/C24H32FNO3/c1-5-20-21(6-2)24(16-7-9-17(25)10-8-16)26(23(20)15(3)4)12-11-19-13-18(27)14-22(28)29-19/h7-10,15,18-19,27H,5-6,11-14H2,1-4H3/t18-,19-/m1/s1
InChIKeyMDCJGIDGBYXKMS-RTBURBONSA-N
XLogP5.00
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 55.00
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-[3,4-diethyl-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6R)-6-[2-[3,4-diethyl-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one (CID 54066102) is (4R,6R)-6-[2-[3,4-diethyl-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6R)-6-[2-[3,4-diethyl-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6R)-6-[2-[3,4-diethyl-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one is CCc1c(CC)c(C(C)C)n(CC[C@@H]2C[C@@H](O)CC(=O)O2)c1-c1ccc(F)cc1.
What is the InChIKey of (4R,6R)-6-[2-[3,4-diethyl-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one?
The InChIKey is MDCJGIDGBYXKMS-RTBURBONSA-N. The full InChI is InChI=1S/C24H32FNO3/c1-5-20-21(6-2)24(16-7-9-17(25)10-8-16)26(23(20)15(3)4)12-11-19-13-18(27)14-22(28)29-19/h7-10,15,18-19,27H,5-6,11-14H2,1-4H3/t18-,19-/m1/s1.
What are the key properties of (4R,6R)-6-[2-[3,4-diethyl-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one?
(4R,6R)-6-[2-[3,4-diethyl-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one has a molecular weight of 401.52 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-6-[2-[3,4-diethyl-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 54066102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).