sodium (E,3R,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoate

C25H25F2N2NaO4 — CID 23721969

IUPACsodium (E,3R,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoate
SMILESCC(C)c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIInChI=1S/C25H26F2N2O4.Na/c1-15(2)25-28-23(16-3-7-18(26)8-4-16)24(17-5-9-19(27)10-6-17)29(25)12-11-20(30)13-21(31)14-22(32)33;/h3-12,15,20-21,30-31H,13-14H2,1-2H3,(H,32,33);/q;+1/p-1/b12-11+;/t20-,21-;/m1./s1
InChIKeyFQYOBMLLQLAQCQ-JUGDMTMFSA-M
MW478.47 g/mol
LogP0.35
Rot. Bonds9

About sodium (E,3R,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoate

sodium (E,3R,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 23721969) has the molecular formula C25H25F2N2NaO4 and a molecular weight of 478.47 g/mol. Its IUPAC name is sodium (E,3R,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Namesodium (E,3R,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoate
PubChem CID23721969
Molecular FormulaC25H25F2N2NaO4
Molecular Weight478.47 g/mol
Exact Mass478.17
IUPAC Namesodium (E,3R,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoate
SMILESCC(C)c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIInChI=1S/C25H26F2N2O4.Na/c1-15(2)25-28-23(16-3-7-18(26)8-4-16)24(17-5-9-19(27)10-6-17)29(25)12-11-20(30)13-21(31)14-22(32)33;/h3-12,15,20-21,30-31H,13-14H2,1-2H3,(H,32,33);/q;+1/p-1/b12-11+;/t20-,21-;/m1./s1
InChIKeyFQYOBMLLQLAQCQ-JUGDMTMFSA-M
XLogP0.35
TPSA98.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium (E,3R,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of sodium (E,3R,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoate (CID 23721969) is sodium (E,3R,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for sodium (E,3R,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for sodium (E,3R,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoate is CC(C)c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+].
What is the InChIKey of sodium (E,3R,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is FQYOBMLLQLAQCQ-JUGDMTMFSA-M. The full InChI is InChI=1S/C25H26F2N2O4.Na/c1-15(2)25-28-23(16-3-7-18(26)8-4-16)24(17-5-9-19(27)10-6-17)29(25)12-11-20(30)13-21(31)14-22(32)33;/h3-12,15,20-21,30-31H,13-14H2,1-2H3,(H,32,33);/q;+1/p-1/b12-11+;/t20-,21-;/m1./s1.
What are the key properties of sodium (E,3R,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoate?
sodium (E,3R,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 478.47 g/mol, XLogP of 0.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E,3R,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 23721969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).