4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]oxyhexan-2-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate

C34H24Cl2F6N2O10 — CID 88750935

About 4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]oxyhexan-2-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate

4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]oxyhexan-2-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate (PubChem CID 88750935) has the molecular formula C34H24Cl2F6N2O10 and a molecular weight of 805.46 g/mol. Its IUPAC name is 4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]oxyhexan-2-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate.

Molecular Properties

• Compound Name: 4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]oxyhexan-2-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
• PubChem CID: 88750935
• Molecular Formula: C34H24Cl2F6N2O10
• Molecular Weight: 805.46 g/mol
• Exact Mass: 804.07
• IUPAC Name: 4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]oxyhexan-2-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
• SMILES: CCC(CC(C)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C34H24Cl2F6N2O10/c1-3-20(54-32(46)24-16-22(7-9-28(24)44(49)50)53-30-11-5-19(14-26(30)36)34(40,41)42)12-17(2)51-31(45)23-15-21(6-8-27(23)43(47)48)52-29-10-4-18(13-25(29)35)33(37,38)39/h4-11,13-17,20H,3,12H2,1-2H3
• InChIKey: FXCSSKSAYXGIAC-UHFFFAOYSA-N
• XLogP: 11.00
• TPSA: 157.34 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.46
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]oxyhexan-2-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?

The IUPAC name of 4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]oxyhexan-2-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate (CID 88750935) is 4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]oxyhexan-2-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate.

What is the SMILES notation for 4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]oxyhexan-2-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?

The canonical SMILES for 4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]oxyhexan-2-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate is CCC(CC(C)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].

What is the InChIKey of 4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]oxyhexan-2-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?

The InChIKey is FXCSSKSAYXGIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24Cl2F6N2O10/c1-3-20(54-32(46)24-16-22(7-9-28(24)44(49)50)53-30-11-5-19(14-26(30)36)34(40,41)42)12-17(2)51-31(45)23-15-21(6-8-27(23)43(47)48)52-29-10-4-18(13-25(29)35)33(37,38)39/h4-11,13-17,20H,3,12H2,1-2H3.

What are the key properties of 4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]oxyhexan-2-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?

4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]oxyhexan-2-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate has a molecular weight of 805.46 g/mol, XLogP of 11.00, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]oxyhexan-2-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate is sourced from PubChem (CID 88750935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).