9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(tetrazol-1-yl)nona-6,8-dienoic acid

C22H20F2N4O4 — CID 54490782

IUPAC9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(tetrazol-1-yl)nona-6,8-dienoic acid
SMILESO=C(O)CC(O)CC(O)C=CC(=C(c1ccc(F)cc1)c1ccc(F)cc1)n1cnnn1
InChIInChI=1S/C22H20F2N4O4/c23-16-5-1-14(2-6-16)22(15-3-7-17(24)8-4-15)20(28-13-25-26-27-28)10-9-18(29)11-19(30)12-21(31)32/h1-10,13,18-19,29-30H,11-12H2,(H,31,32)
InChIKeyXVOGPTRLJJHROM-UHFFFAOYSA-N
MW442.42 g/mol
LogP2.51
Rot. Bonds9

About 9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(tetrazol-1-yl)nona-6,8-dienoic acid

9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(tetrazol-1-yl)nona-6,8-dienoic acid (PubChem CID 54490782) has the molecular formula C22H20F2N4O4 and a molecular weight of 442.42 g/mol. Its IUPAC name is 9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(tetrazol-1-yl)nona-6,8-dienoic acid.

Molecular Properties

Compound Name9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(tetrazol-1-yl)nona-6,8-dienoic acid
PubChem CID54490782
Molecular FormulaC22H20F2N4O4
Molecular Weight442.42 g/mol
Exact Mass442.15
IUPAC Name9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(tetrazol-1-yl)nona-6,8-dienoic acid
SMILESO=C(O)CC(O)CC(O)C=CC(=C(c1ccc(F)cc1)c1ccc(F)cc1)n1cnnn1
InChIInChI=1S/C22H20F2N4O4/c23-16-5-1-14(2-6-16)22(15-3-7-17(24)8-4-15)20(28-13-25-26-27-28)10-9-18(29)11-19(30)12-21(31)32/h1-10,13,18-19,29-30H,11-12H2,(H,31,32)
InChIKeyXVOGPTRLJJHROM-UHFFFAOYSA-N
XLogP2.51
TPSA121.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(tetrazol-1-yl)nona-6,8-dienoic acid?
The IUPAC name of 9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(tetrazol-1-yl)nona-6,8-dienoic acid (CID 54490782) is 9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(tetrazol-1-yl)nona-6,8-dienoic acid.
What is the SMILES notation for 9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(tetrazol-1-yl)nona-6,8-dienoic acid?
The canonical SMILES for 9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(tetrazol-1-yl)nona-6,8-dienoic acid is O=C(O)CC(O)CC(O)C=CC(=C(c1ccc(F)cc1)c1ccc(F)cc1)n1cnnn1.
What is the InChIKey of 9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(tetrazol-1-yl)nona-6,8-dienoic acid?
The InChIKey is XVOGPTRLJJHROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O4/c23-16-5-1-14(2-6-16)22(15-3-7-17(24)8-4-15)20(28-13-25-26-27-28)10-9-18(29)11-19(30)12-21(31)32/h1-10,13,18-19,29-30H,11-12H2,(H,31,32).
What are the key properties of 9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(tetrazol-1-yl)nona-6,8-dienoic acid?
9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(tetrazol-1-yl)nona-6,8-dienoic acid has a molecular weight of 442.42 g/mol, XLogP of 2.51, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(tetrazol-1-yl)nona-6,8-dienoic acid is sourced from PubChem (CID 54490782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).