ethyl (6E)-9,9-bis(4-fluorophenyl)-5-hydroxy-3-oxo-8-(tetrazol-1-yl)nona-6,8-dienoate

C24H22F2N4O4 — CID 15678617

IUPACethyl (6E)-9,9-bis(4-fluorophenyl)-5-hydroxy-3-oxo-8-(tetrazol-1-yl)nona-6,8-dienoate
SMILESCCOC(=O)CC(=O)CC(O)/C=C/C(=C(c1ccc(F)cc1)c1ccc(F)cc1)n1cnnn1
InChIInChI=1S/C24H22F2N4O4/c1-2-34-23(33)14-21(32)13-20(31)11-12-22(30-15-27-28-29-30)24(16-3-7-18(25)8-4-16)17-5-9-19(26)10-6-17/h3-12,15,20,31H,2,13-14H2,1H3/b12-11+
InChIKeyQZVYQAJDHISQFY-VAWYXSNFSA-N
MW468.46 g/mol
LogP3.20
Rot. Bonds10

About ethyl (6E)-9,9-bis(4-fluorophenyl)-5-hydroxy-3-oxo-8-(tetrazol-1-yl)nona-6,8-dienoate

ethyl (6E)-9,9-bis(4-fluorophenyl)-5-hydroxy-3-oxo-8-(tetrazol-1-yl)nona-6,8-dienoate (PubChem CID 15678617) has the molecular formula C24H22F2N4O4 and a molecular weight of 468.46 g/mol. Its IUPAC name is ethyl (6E)-9,9-bis(4-fluorophenyl)-5-hydroxy-3-oxo-8-(tetrazol-1-yl)nona-6,8-dienoate.

Molecular Properties

Compound Nameethyl (6E)-9,9-bis(4-fluorophenyl)-5-hydroxy-3-oxo-8-(tetrazol-1-yl)nona-6,8-dienoate
PubChem CID15678617
Molecular FormulaC24H22F2N4O4
Molecular Weight468.46 g/mol
Exact Mass468.16
IUPAC Nameethyl (6E)-9,9-bis(4-fluorophenyl)-5-hydroxy-3-oxo-8-(tetrazol-1-yl)nona-6,8-dienoate
SMILESCCOC(=O)CC(=O)CC(O)/C=C/C(=C(c1ccc(F)cc1)c1ccc(F)cc1)n1cnnn1
InChIInChI=1S/C24H22F2N4O4/c1-2-34-23(33)14-21(32)13-20(31)11-12-22(30-15-27-28-29-30)24(16-3-7-18(25)8-4-16)17-5-9-19(26)10-6-17/h3-12,15,20,31H,2,13-14H2,1H3/b12-11+
InChIKeyQZVYQAJDHISQFY-VAWYXSNFSA-N
XLogP3.20
TPSA107.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (6E)-9,9-bis(4-fluorophenyl)-5-hydroxy-3-oxo-8-(tetrazol-1-yl)nona-6,8-dienoate?
The IUPAC name of ethyl (6E)-9,9-bis(4-fluorophenyl)-5-hydroxy-3-oxo-8-(tetrazol-1-yl)nona-6,8-dienoate (CID 15678617) is ethyl (6E)-9,9-bis(4-fluorophenyl)-5-hydroxy-3-oxo-8-(tetrazol-1-yl)nona-6,8-dienoate.
What is the SMILES notation for ethyl (6E)-9,9-bis(4-fluorophenyl)-5-hydroxy-3-oxo-8-(tetrazol-1-yl)nona-6,8-dienoate?
The canonical SMILES for ethyl (6E)-9,9-bis(4-fluorophenyl)-5-hydroxy-3-oxo-8-(tetrazol-1-yl)nona-6,8-dienoate is CCOC(=O)CC(=O)CC(O)/C=C/C(=C(c1ccc(F)cc1)c1ccc(F)cc1)n1cnnn1.
What is the InChIKey of ethyl (6E)-9,9-bis(4-fluorophenyl)-5-hydroxy-3-oxo-8-(tetrazol-1-yl)nona-6,8-dienoate?
The InChIKey is QZVYQAJDHISQFY-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H22F2N4O4/c1-2-34-23(33)14-21(32)13-20(31)11-12-22(30-15-27-28-29-30)24(16-3-7-18(25)8-4-16)17-5-9-19(26)10-6-17/h3-12,15,20,31H,2,13-14H2,1H3/b12-11+.
What are the key properties of ethyl (6E)-9,9-bis(4-fluorophenyl)-5-hydroxy-3-oxo-8-(tetrazol-1-yl)nona-6,8-dienoate?
ethyl (6E)-9,9-bis(4-fluorophenyl)-5-hydroxy-3-oxo-8-(tetrazol-1-yl)nona-6,8-dienoate has a molecular weight of 468.46 g/mol, XLogP of 3.20, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6E)-9,9-bis(4-fluorophenyl)-5-hydroxy-3-oxo-8-(tetrazol-1-yl)nona-6,8-dienoate is sourced from PubChem (CID 15678617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).