2,3,4,5-tetrachloro-6-[(11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl)oxycarbonyl]benzoic acid

C34H42Cl4O7 — CID 74333766

About 2,3,4,5-tetrachloro-6-[(11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl)oxycarbonyl]benzoic acid

2,3,4,5-tetrachloro-6-[(11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl)oxycarbonyl]benzoic acid (PubChem CID 74333766) has the molecular formula C34H42Cl4O7 and a molecular weight of 704.51 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-[(11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl)oxycarbonyl]benzoic acid.

Molecular Properties

• Compound Name: 2,3,4,5-tetrachloro-6-[(11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl)oxycarbonyl]benzoic acid
• PubChem CID: 74333766
• Molecular Formula: C34H42Cl4O7
• Molecular Weight: 704.51 g/mol
• Exact Mass: 702.17
• IUPAC Name: 2,3,4,5-tetrachloro-6-[(11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl)oxycarbonyl]benzoic acid
• SMILES: CCCCCCCCCCCCCC1CC(OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)CC2(CCC3(C=CC(=O)C=C3)O2)O1
• InChI: InChI=1S/C34H42Cl4O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-23-20-24(21-34(44-23)19-18-33(45-34)16-14-22(39)15-17-33)43-32(42)26-25(31(40)41)27(35)29(37)30(38)28(26)36/h14-17,23-24H,2-13,18-21H2,1H3,(H,40,41)
• InChIKey: JSERAMJUTPPHEO-UHFFFAOYSA-N
• XLogP: 10.34
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.51
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	1
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': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrachloro-6-[(11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl)oxycarbonyl]benzoic acid?

The IUPAC name of 2,3,4,5-tetrachloro-6-[(11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl)oxycarbonyl]benzoic acid (CID 74333766) is 2,3,4,5-tetrachloro-6-[(11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl)oxycarbonyl]benzoic acid.

What is the SMILES notation for 2,3,4,5-tetrachloro-6-[(11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl)oxycarbonyl]benzoic acid?

The canonical SMILES for 2,3,4,5-tetrachloro-6-[(11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl)oxycarbonyl]benzoic acid is CCCCCCCCCCCCCC1CC(OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)CC2(CCC3(C=CC(=O)C=C3)O2)O1.

What is the InChIKey of 2,3,4,5-tetrachloro-6-[(11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl)oxycarbonyl]benzoic acid?

The InChIKey is JSERAMJUTPPHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42Cl4O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-23-20-24(21-34(44-23)19-18-33(45-34)16-14-22(39)15-17-33)43-32(42)26-25(31(40)41)27(35)29(37)30(38)28(26)36/h14-17,23-24H,2-13,18-21H2,1H3,(H,40,41).

What are the key properties of 2,3,4,5-tetrachloro-6-[(11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl)oxycarbonyl]benzoic acid?

2,3,4,5-tetrachloro-6-[(11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl)oxycarbonyl]benzoic acid has a molecular weight of 704.51 g/mol, XLogP of 10.34, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5-tetrachloro-6-[(11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl)oxycarbonyl]benzoic acid is sourced from PubChem (CID 74333766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).