benzyl (6E)-9,9-bis(4-fluorophenyl)-3-hydroxy-8-(1-methyltetrazol-5-yl)-5-oxonona-6,8-dienoate

C30H26F2N4O4 — CID 14723865

About benzyl (6E)-9,9-bis(4-fluorophenyl)-3-hydroxy-8-(1-methyltetrazol-5-yl)-5-oxonona-6,8-dienoate

benzyl (6E)-9,9-bis(4-fluorophenyl)-3-hydroxy-8-(1-methyltetrazol-5-yl)-5-oxonona-6,8-dienoate (PubChem CID 14723865) has the molecular formula C30H26F2N4O4 and a molecular weight of 544.56 g/mol. Its IUPAC name is benzyl (6E)-9,9-bis(4-fluorophenyl)-3-hydroxy-8-(1-methyltetrazol-5-yl)-5-oxonona-6,8-dienoate.

Molecular Properties

• Compound Name: benzyl (6E)-9,9-bis(4-fluorophenyl)-3-hydroxy-8-(1-methyltetrazol-5-yl)-5-oxonona-6,8-dienoate
• PubChem CID: 14723865
• Molecular Formula: C30H26F2N4O4
• Molecular Weight: 544.56 g/mol
• Exact Mass: 544.19
• IUPAC Name: benzyl (6E)-9,9-bis(4-fluorophenyl)-3-hydroxy-8-(1-methyltetrazol-5-yl)-5-oxonona-6,8-dienoate
• SMILES: Cn1nnnc1C(/C=C/C(=O)CC(O)CC(=O)OCc1ccccc1)=C(c1ccc(F)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C30H26F2N4O4/c1-36-30(33-34-35-36)27(29(21-7-11-23(31)12-8-21)22-9-13-24(32)14-10-22)16-15-25(37)17-26(38)18-28(39)40-19-20-5-3-2-4-6-20/h2-16,26,38H,17-19H2,1H3/b16-15+
• InChIKey: SEQILEFLWKNVMC-FOCLMDBBSA-N
• XLogP: 4.46
• TPSA: 107.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.56
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (6E)-9,9-bis(4-fluorophenyl)-3-hydroxy-8-(1-methyltetrazol-5-yl)-5-oxonona-6,8-dienoate?

The IUPAC name of benzyl (6E)-9,9-bis(4-fluorophenyl)-3-hydroxy-8-(1-methyltetrazol-5-yl)-5-oxonona-6,8-dienoate (CID 14723865) is benzyl (6E)-9,9-bis(4-fluorophenyl)-3-hydroxy-8-(1-methyltetrazol-5-yl)-5-oxonona-6,8-dienoate.

What is the SMILES notation for benzyl (6E)-9,9-bis(4-fluorophenyl)-3-hydroxy-8-(1-methyltetrazol-5-yl)-5-oxonona-6,8-dienoate?

The canonical SMILES for benzyl (6E)-9,9-bis(4-fluorophenyl)-3-hydroxy-8-(1-methyltetrazol-5-yl)-5-oxonona-6,8-dienoate is Cn1nnnc1C(/C=C/C(=O)CC(O)CC(=O)OCc1ccccc1)=C(c1ccc(F)cc1)c1ccc(F)cc1.

What is the InChIKey of benzyl (6E)-9,9-bis(4-fluorophenyl)-3-hydroxy-8-(1-methyltetrazol-5-yl)-5-oxonona-6,8-dienoate?

The InChIKey is SEQILEFLWKNVMC-FOCLMDBBSA-N. The full InChI is InChI=1S/C30H26F2N4O4/c1-36-30(33-34-35-36)27(29(21-7-11-23(31)12-8-21)22-9-13-24(32)14-10-22)16-15-25(37)17-26(38)18-28(39)40-19-20-5-3-2-4-6-20/h2-16,26,38H,17-19H2,1H3/b16-15+.

What are the key properties of benzyl (6E)-9,9-bis(4-fluorophenyl)-3-hydroxy-8-(1-methyltetrazol-5-yl)-5-oxonona-6,8-dienoate?

benzyl (6E)-9,9-bis(4-fluorophenyl)-3-hydroxy-8-(1-methyltetrazol-5-yl)-5-oxonona-6,8-dienoate has a molecular weight of 544.56 g/mol, XLogP of 4.46, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (6E)-9,9-bis(4-fluorophenyl)-3-hydroxy-8-(1-methyltetrazol-5-yl)-5-oxonona-6,8-dienoate is sourced from PubChem (CID 14723865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).