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

C22H19F2NO4 — CID 15077087

IUPAC(3R,5S,6E)-8-cyano-9,9-bis(4-fluorophenyl)-3,5-dihydroxynona-6,8-dienoic acid
SMILESN#CC(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H19F2NO4/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)/b10-5+/t19-,20-/m1/s1
InChIKeySEFXAYXYMFOTKA-CTRKQEPWSA-N
MW399.39 g/mol
LogP3.43
Rot. Bonds8

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

(3R,5S,6E)-8-cyano-9,9-bis(4-fluorophenyl)-3,5-dihydroxynona-6,8-dienoic acid (PubChem CID 15077087) has the molecular formula C22H19F2NO4 and a molecular weight of 399.39 g/mol. Its IUPAC name is (3R,5S,6E)-8-cyano-9,9-bis(4-fluorophenyl)-3,5-dihydroxynona-6,8-dienoic acid.

Molecular Properties

Compound Name(3R,5S,6E)-8-cyano-9,9-bis(4-fluorophenyl)-3,5-dihydroxynona-6,8-dienoic acid
PubChem CID15077087
Molecular FormulaC22H19F2NO4
Molecular Weight399.39 g/mol
Exact Mass399.13
IUPAC Name(3R,5S,6E)-8-cyano-9,9-bis(4-fluorophenyl)-3,5-dihydroxynona-6,8-dienoic acid
SMILESN#CC(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H19F2NO4/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)/b10-5+/t19-,20-/m1/s1
InChIKeySEFXAYXYMFOTKA-CTRKQEPWSA-N
XLogP3.43
TPSA101.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (3R,5S,6E)-8-cyano-9,9-bis(4-fluorophenyl)-3,5-dihydroxynona-6,8-dienoic acid?
The IUPAC name of (3R,5S,6E)-8-cyano-9,9-bis(4-fluorophenyl)-3,5-dihydroxynona-6,8-dienoic acid (CID 15077087) is (3R,5S,6E)-8-cyano-9,9-bis(4-fluorophenyl)-3,5-dihydroxynona-6,8-dienoic acid.
What is the SMILES notation for (3R,5S,6E)-8-cyano-9,9-bis(4-fluorophenyl)-3,5-dihydroxynona-6,8-dienoic acid?
The canonical SMILES for (3R,5S,6E)-8-cyano-9,9-bis(4-fluorophenyl)-3,5-dihydroxynona-6,8-dienoic acid is N#CC(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)=C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of (3R,5S,6E)-8-cyano-9,9-bis(4-fluorophenyl)-3,5-dihydroxynona-6,8-dienoic acid?
The InChIKey is SEFXAYXYMFOTKA-CTRKQEPWSA-N. The full InChI is InChI=1S/C22H19F2NO4/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)/b10-5+/t19-,20-/m1/s1.
What are the key properties of (3R,5S,6E)-8-cyano-9,9-bis(4-fluorophenyl)-3,5-dihydroxynona-6,8-dienoic acid?
(3R,5S,6E)-8-cyano-9,9-bis(4-fluorophenyl)-3,5-dihydroxynona-6,8-dienoic acid has a molecular weight of 399.39 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6E)-8-cyano-9,9-bis(4-fluorophenyl)-3,5-dihydroxynona-6,8-dienoic acid is sourced from PubChem (CID 15077087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).