sodium (E,3R,5S)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate

C24H25F2NaO4 — CID 23712445

IUPACsodium (E,3R,5S)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate
SMILESCC(C)C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])=C(c1ccc(F)cc1)c1ccc(F)cc1.[Na+]
InChIInChI=1S/C24H26F2O4.Na/c1-15(2)22(12-11-20(27)13-21(28)14-23(29)30)24(16-3-7-18(25)8-4-16)17-5-9-19(26)10-6-17;/h3-12,15,20-21,27-28H,13-14H2,1-2H3,(H,29,30);/q;+1/p-1/b12-11+;/t20-,21-;/m1./s1
InChIKeyRYCBNNYZAJLRPD-JUGDMTMFSA-M
MW438.45 g/mol
LogP0.23
Rot. Bonds9

About sodium (E,3R,5S)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate

sodium (E,3R,5S)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate (PubChem CID 23712445) has the molecular formula C24H25F2NaO4 and a molecular weight of 438.45 g/mol. Its IUPAC name is sodium (E,3R,5S)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate.

Molecular Properties

Compound Namesodium (E,3R,5S)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate
PubChem CID23712445
Molecular FormulaC24H25F2NaO4
Molecular Weight438.45 g/mol
Exact Mass438.16
IUPAC Namesodium (E,3R,5S)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate
SMILESCC(C)C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])=C(c1ccc(F)cc1)c1ccc(F)cc1.[Na+]
InChIInChI=1S/C24H26F2O4.Na/c1-15(2)22(12-11-20(27)13-21(28)14-23(29)30)24(16-3-7-18(25)8-4-16)17-5-9-19(26)10-6-17;/h3-12,15,20-21,27-28H,13-14H2,1-2H3,(H,29,30);/q;+1/p-1/b12-11+;/t20-,21-;/m1./s1
InChIKeyRYCBNNYZAJLRPD-JUGDMTMFSA-M
XLogP0.23
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (E,3R,5S)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate?
The IUPAC name of sodium (E,3R,5S)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate (CID 23712445) is sodium (E,3R,5S)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate.
What is the SMILES notation for sodium (E,3R,5S)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate?
The canonical SMILES for sodium (E,3R,5S)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate is CC(C)C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])=C(c1ccc(F)cc1)c1ccc(F)cc1.[Na+].
What is the InChIKey of sodium (E,3R,5S)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate?
The InChIKey is RYCBNNYZAJLRPD-JUGDMTMFSA-M. The full InChI is InChI=1S/C24H26F2O4.Na/c1-15(2)22(12-11-20(27)13-21(28)14-23(29)30)24(16-3-7-18(25)8-4-16)17-5-9-19(26)10-6-17;/h3-12,15,20-21,27-28H,13-14H2,1-2H3,(H,29,30);/q;+1/p-1/b12-11+;/t20-,21-;/m1./s1.
What are the key properties of sodium (E,3R,5S)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate?
sodium (E,3R,5S)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate has a molecular weight of 438.45 g/mol, XLogP of 0.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E,3R,5S)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate is sourced from PubChem (CID 23712445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).