sodium 7-[4-(4-fluorophenyl)-1-phenyl-2-propan-2-ylpyrrol-3-yl]-3,5-dihydroxyheptanoate

C26H29FNNaO4 — CID 23714444

IUPACsodium 7-[4-(4-fluorophenyl)-1-phenyl-2-propan-2-ylpyrrol-3-yl]-3,5-dihydroxyheptanoate
SMILESCC(C)c1c(CCC(O)CC(O)CC(=O)[O-])c(-c2ccc(F)cc2)cn1-c1ccccc1.[Na+]
InChIInChI=1S/C26H30FNO4.Na/c1-17(2)26-23(13-12-21(29)14-22(30)15-25(31)32)24(18-8-10-19(27)11-9-18)16-28(26)20-6-4-3-5-7-20;/h3-11,16-17,21-22,29-30H,12-15H2,1-2H3,(H,31,32);/q;+1/p-1
InChIKeyWERGMMBKKDZACS-UHFFFAOYSA-M
MW461.51 g/mol
LogP0.60
Rot. Bonds10

About sodium 7-[4-(4-fluorophenyl)-1-phenyl-2-propan-2-ylpyrrol-3-yl]-3,5-dihydroxyheptanoate

sodium 7-[4-(4-fluorophenyl)-1-phenyl-2-propan-2-ylpyrrol-3-yl]-3,5-dihydroxyheptanoate (PubChem CID 23714444) has the molecular formula C26H29FNNaO4 and a molecular weight of 461.51 g/mol. Its IUPAC name is sodium 7-[4-(4-fluorophenyl)-1-phenyl-2-propan-2-ylpyrrol-3-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Namesodium 7-[4-(4-fluorophenyl)-1-phenyl-2-propan-2-ylpyrrol-3-yl]-3,5-dihydroxyheptanoate
PubChem CID23714444
Molecular FormulaC26H29FNNaO4
Molecular Weight461.51 g/mol
Exact Mass461.20
IUPAC Namesodium 7-[4-(4-fluorophenyl)-1-phenyl-2-propan-2-ylpyrrol-3-yl]-3,5-dihydroxyheptanoate
SMILESCC(C)c1c(CCC(O)CC(O)CC(=O)[O-])c(-c2ccc(F)cc2)cn1-c1ccccc1.[Na+]
InChIInChI=1S/C26H30FNO4.Na/c1-17(2)26-23(13-12-21(29)14-22(30)15-25(31)32)24(18-8-10-19(27)11-9-18)16-28(26)20-6-4-3-5-7-20;/h3-11,16-17,21-22,29-30H,12-15H2,1-2H3,(H,31,32);/q;+1/p-1
InChIKeyWERGMMBKKDZACS-UHFFFAOYSA-M
XLogP0.60
TPSA85.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 7-[4-(4-fluorophenyl)-1-phenyl-2-propan-2-ylpyrrol-3-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of sodium 7-[4-(4-fluorophenyl)-1-phenyl-2-propan-2-ylpyrrol-3-yl]-3,5-dihydroxyheptanoate (CID 23714444) is sodium 7-[4-(4-fluorophenyl)-1-phenyl-2-propan-2-ylpyrrol-3-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for sodium 7-[4-(4-fluorophenyl)-1-phenyl-2-propan-2-ylpyrrol-3-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for sodium 7-[4-(4-fluorophenyl)-1-phenyl-2-propan-2-ylpyrrol-3-yl]-3,5-dihydroxyheptanoate is CC(C)c1c(CCC(O)CC(O)CC(=O)[O-])c(-c2ccc(F)cc2)cn1-c1ccccc1.[Na+].
What is the InChIKey of sodium 7-[4-(4-fluorophenyl)-1-phenyl-2-propan-2-ylpyrrol-3-yl]-3,5-dihydroxyheptanoate?
The InChIKey is WERGMMBKKDZACS-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H30FNO4.Na/c1-17(2)26-23(13-12-21(29)14-22(30)15-25(31)32)24(18-8-10-19(27)11-9-18)16-28(26)20-6-4-3-5-7-20;/h3-11,16-17,21-22,29-30H,12-15H2,1-2H3,(H,31,32);/q;+1/p-1.
What are the key properties of sodium 7-[4-(4-fluorophenyl)-1-phenyl-2-propan-2-ylpyrrol-3-yl]-3,5-dihydroxyheptanoate?
sodium 7-[4-(4-fluorophenyl)-1-phenyl-2-propan-2-ylpyrrol-3-yl]-3,5-dihydroxyheptanoate has a molecular weight of 461.51 g/mol, XLogP of 0.60, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 7-[4-(4-fluorophenyl)-1-phenyl-2-propan-2-ylpyrrol-3-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 23714444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).