(6E)-9,9-bis(2-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic acid;hydrate

C23H24F2N4O5 — CID 88506736

IUPAC(6E)-9,9-bis(2-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic acid;hydrate
SMILESCn1nnnc1C(/C=C/C(O)CC(O)CC(=O)O)=C(c1ccccc1F)c1ccccc1F.O
InChIInChI=1S/C23H22F2N4O4.H2O/c1-29-23(26-27-28-29)18(11-10-14(30)12-15(31)13-21(32)33)22(16-6-2-4-8-19(16)24)17-7-3-5-9-20(17)25;/h2-11,14-15,30-31H,12-13H2,1H3,(H,32,33);1H2/b11-10+;
InChIKeyNRTMGZIWJBMUCL-ASTDGNLGSA-N
MW474.46 g/mol
LogP1.77
Rot. Bonds9

About (6E)-9,9-bis(2-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic acid;hydrate

(6E)-9,9-bis(2-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic acid;hydrate (PubChem CID 88506736) has the molecular formula C23H24F2N4O5 and a molecular weight of 474.46 g/mol. Its IUPAC name is (6E)-9,9-bis(2-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic acid;hydrate.

Molecular Properties

Compound Name(6E)-9,9-bis(2-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic acid;hydrate
PubChem CID88506736
Molecular FormulaC23H24F2N4O5
Molecular Weight474.46 g/mol
Exact Mass474.17
IUPAC Name(6E)-9,9-bis(2-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic acid;hydrate
SMILESCn1nnnc1C(/C=C/C(O)CC(O)CC(=O)O)=C(c1ccccc1F)c1ccccc1F.O
InChIInChI=1S/C23H22F2N4O4.H2O/c1-29-23(26-27-28-29)18(11-10-14(30)12-15(31)13-21(32)33)22(16-6-2-4-8-19(16)24)17-7-3-5-9-20(17)25;/h2-11,14-15,30-31H,12-13H2,1H3,(H,32,33);1H2/b11-10+;
InChIKeyNRTMGZIWJBMUCL-ASTDGNLGSA-N
XLogP1.77
TPSA152.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 51.77
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 (6E)-9,9-bis(2-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic acid;hydrate?
The IUPAC name of (6E)-9,9-bis(2-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic acid;hydrate (CID 88506736) is (6E)-9,9-bis(2-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic acid;hydrate.
What is the SMILES notation for (6E)-9,9-bis(2-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic acid;hydrate?
The canonical SMILES for (6E)-9,9-bis(2-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic acid;hydrate is Cn1nnnc1C(/C=C/C(O)CC(O)CC(=O)O)=C(c1ccccc1F)c1ccccc1F.O.
What is the InChIKey of (6E)-9,9-bis(2-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic acid;hydrate?
The InChIKey is NRTMGZIWJBMUCL-ASTDGNLGSA-N. The full InChI is InChI=1S/C23H22F2N4O4.H2O/c1-29-23(26-27-28-29)18(11-10-14(30)12-15(31)13-21(32)33)22(16-6-2-4-8-19(16)24)17-7-3-5-9-20(17)25;/h2-11,14-15,30-31H,12-13H2,1H3,(H,32,33);1H2/b11-10+;.
What are the key properties of (6E)-9,9-bis(2-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic acid;hydrate?
(6E)-9,9-bis(2-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic acid;hydrate has a molecular weight of 474.46 g/mol, XLogP of 1.77, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-9,9-bis(2-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic acid;hydrate is sourced from PubChem (CID 88506736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).