sodium (3R,5S,6E)-8-cyano-9,9-bis(4-fluorophenyl)-3,5-dihydroxynona-6,8-dienoate

C22H18F2NNaO4 — CID 23685636

IUPACsodium (3R,5S,6E)-8-cyano-9,9-bis(4-fluorophenyl)-3,5-dihydroxynona-6,8-dienoate
SMILESN#CC(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])=C(c1ccc(F)cc1)c1ccc(F)cc1.[Na+]
InChIInChI=1S/C22H19F2NO4.Na/c23-17-6-1-14(2-7-17)22(15-3-8-18(24)9-4-15)16(13-25)5-10-19(26)11-20(27)12-21(28)29;/h1-10,19-20,26-27H,11-12H2,(H,28,29);/q;+1/p-1/b10-5+;/t19-,20-;/m1./s1
InChIKeyODEFWXXWTFSLEH-FBLBSCIJSA-M
MW421.38 g/mol
LogP-0.90
Rot. Bonds8

About sodium (3R,5S,6E)-8-cyano-9,9-bis(4-fluorophenyl)-3,5-dihydroxynona-6,8-dienoate

sodium (3R,5S,6E)-8-cyano-9,9-bis(4-fluorophenyl)-3,5-dihydroxynona-6,8-dienoate (PubChem CID 23685636) has the molecular formula C22H18F2NNaO4 and a molecular weight of 421.38 g/mol. Its IUPAC name is sodium (3R,5S,6E)-8-cyano-9,9-bis(4-fluorophenyl)-3,5-dihydroxynona-6,8-dienoate.

Molecular Properties

Compound Namesodium (3R,5S,6E)-8-cyano-9,9-bis(4-fluorophenyl)-3,5-dihydroxynona-6,8-dienoate
PubChem CID23685636
Molecular FormulaC22H18F2NNaO4
Molecular Weight421.38 g/mol
Exact Mass421.11
IUPAC Namesodium (3R,5S,6E)-8-cyano-9,9-bis(4-fluorophenyl)-3,5-dihydroxynona-6,8-dienoate
SMILESN#CC(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])=C(c1ccc(F)cc1)c1ccc(F)cc1.[Na+]
InChIInChI=1S/C22H19F2NO4.Na/c23-17-6-1-14(2-7-17)22(15-3-8-18(24)9-4-15)16(13-25)5-10-19(26)11-20(27)12-21(28)29;/h1-10,19-20,26-27H,11-12H2,(H,28,29);/q;+1/p-1/b10-5+;/t19-,20-;/m1./s1
InChIKeyODEFWXXWTFSLEH-FBLBSCIJSA-M
XLogP-0.90
TPSA104.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium (3R,5S,6E)-8-cyano-9,9-bis(4-fluorophenyl)-3,5-dihydroxynona-6,8-dienoate?
The IUPAC name of sodium (3R,5S,6E)-8-cyano-9,9-bis(4-fluorophenyl)-3,5-dihydroxynona-6,8-dienoate (CID 23685636) is sodium (3R,5S,6E)-8-cyano-9,9-bis(4-fluorophenyl)-3,5-dihydroxynona-6,8-dienoate.
What is the SMILES notation for sodium (3R,5S,6E)-8-cyano-9,9-bis(4-fluorophenyl)-3,5-dihydroxynona-6,8-dienoate?
The canonical SMILES for sodium (3R,5S,6E)-8-cyano-9,9-bis(4-fluorophenyl)-3,5-dihydroxynona-6,8-dienoate is N#CC(/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 (3R,5S,6E)-8-cyano-9,9-bis(4-fluorophenyl)-3,5-dihydroxynona-6,8-dienoate?
The InChIKey is ODEFWXXWTFSLEH-FBLBSCIJSA-M. The full InChI is InChI=1S/C22H19F2NO4.Na/c23-17-6-1-14(2-7-17)22(15-3-8-18(24)9-4-15)16(13-25)5-10-19(26)11-20(27)12-21(28)29;/h1-10,19-20,26-27H,11-12H2,(H,28,29);/q;+1/p-1/b10-5+;/t19-,20-;/m1./s1.
What are the key properties of sodium (3R,5S,6E)-8-cyano-9,9-bis(4-fluorophenyl)-3,5-dihydroxynona-6,8-dienoate?
sodium (3R,5S,6E)-8-cyano-9,9-bis(4-fluorophenyl)-3,5-dihydroxynona-6,8-dienoate has a molecular weight of 421.38 g/mol, XLogP of -0.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3R,5S,6E)-8-cyano-9,9-bis(4-fluorophenyl)-3,5-dihydroxynona-6,8-dienoate is sourced from PubChem (CID 23685636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).