[4-(3-nitro-4-pent-4-en-2-yloxyphenyl)phenyl] 4-dodecoxy-2,3,5,6-tetrafluorobenzoate

C36H41F4NO6 — CID 59266252

About [4-(3-nitro-4-pent-4-en-2-yloxyphenyl)phenyl] 4-dodecoxy-2,3,5,6-tetrafluorobenzoate

[4-(3-nitro-4-pent-4-en-2-yloxyphenyl)phenyl] 4-dodecoxy-2,3,5,6-tetrafluorobenzoate (PubChem CID 59266252) has the molecular formula C36H41F4NO6 and a molecular weight of 659.72 g/mol. Its IUPAC name is [4-(3-nitro-4-pent-4-en-2-yloxyphenyl)phenyl] 4-dodecoxy-2,3,5,6-tetrafluorobenzoate.

Molecular Properties

• Compound Name: [4-(3-nitro-4-pent-4-en-2-yloxyphenyl)phenyl] 4-dodecoxy-2,3,5,6-tetrafluorobenzoate
• PubChem CID: 59266252
• Molecular Formula: C36H41F4NO6
• Molecular Weight: 659.72 g/mol
• Exact Mass: 659.29
• IUPAC Name: [4-(3-nitro-4-pent-4-en-2-yloxyphenyl)phenyl] 4-dodecoxy-2,3,5,6-tetrafluorobenzoate
• SMILES: C=CCC(C)Oc1ccc(-c2ccc(OC(=O)c3c(F)c(F)c(OCCCCCCCCCCCC)c(F)c3F)cc2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C36H41F4NO6/c1-4-6-7-8-9-10-11-12-13-14-22-45-35-33(39)31(37)30(32(38)34(35)40)36(42)47-27-19-16-25(17-20-27)26-18-21-29(28(23-26)41(43)44)46-24(3)15-5-2/h5,16-21,23-24H,2,4,6-15,22H2,1,3H3
• InChIKey: GGFMNEKSJXLTJW-UHFFFAOYSA-N
• XLogP: 10.68
• TPSA: 87.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.72
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(3-nitro-4-pent-4-en-2-yloxyphenyl)phenyl] 4-dodecoxy-2,3,5,6-tetrafluorobenzoate?

The IUPAC name of [4-(3-nitro-4-pent-4-en-2-yloxyphenyl)phenyl] 4-dodecoxy-2,3,5,6-tetrafluorobenzoate (CID 59266252) is [4-(3-nitro-4-pent-4-en-2-yloxyphenyl)phenyl] 4-dodecoxy-2,3,5,6-tetrafluorobenzoate.

What is the SMILES notation for [4-(3-nitro-4-pent-4-en-2-yloxyphenyl)phenyl] 4-dodecoxy-2,3,5,6-tetrafluorobenzoate?

The canonical SMILES for [4-(3-nitro-4-pent-4-en-2-yloxyphenyl)phenyl] 4-dodecoxy-2,3,5,6-tetrafluorobenzoate is C=CCC(C)Oc1ccc(-c2ccc(OC(=O)c3c(F)c(F)c(OCCCCCCCCCCCC)c(F)c3F)cc2)cc1[N+](=O)[O-].

What is the InChIKey of [4-(3-nitro-4-pent-4-en-2-yloxyphenyl)phenyl] 4-dodecoxy-2,3,5,6-tetrafluorobenzoate?

The InChIKey is GGFMNEKSJXLTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F4NO6/c1-4-6-7-8-9-10-11-12-13-14-22-45-35-33(39)31(37)30(32(38)34(35)40)36(42)47-27-19-16-25(17-20-27)26-18-21-29(28(23-26)41(43)44)46-24(3)15-5-2/h5,16-21,23-24H,2,4,6-15,22H2,1,3H3.

What are the key properties of [4-(3-nitro-4-pent-4-en-2-yloxyphenyl)phenyl] 4-dodecoxy-2,3,5,6-tetrafluorobenzoate?

[4-(3-nitro-4-pent-4-en-2-yloxyphenyl)phenyl] 4-dodecoxy-2,3,5,6-tetrafluorobenzoate has a molecular weight of 659.72 g/mol, XLogP of 10.68, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-nitro-4-pent-4-en-2-yloxyphenyl)phenyl] 4-dodecoxy-2,3,5,6-tetrafluorobenzoate is sourced from PubChem (CID 59266252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).