5-(2,4,5-trifluoro-3-methoxybenzoyl)oxypentyl 2,4,5-trifluoro-3-methoxybenzoate

C21H18F6O6 — CID 91730298

IUPAC5-(2,4,5-trifluoro-3-methoxybenzoyl)oxypentyl 2,4,5-trifluoro-3-methoxybenzoate
SMILESCOc1c(F)c(F)cc(C(=O)OCCCCCOC(=O)c2cc(F)c(F)c(OC)c2F)c1F
InChIInChI=1S/C21H18F6O6/c1-30-18-14(24)10(8-12(22)16(18)26)20(28)32-6-4-3-5-7-33-21(29)11-9-13(23)17(27)19(31-2)15(11)25/h8-9H,3-7H2,1-2H3
InChIKeyNXJMBHKJZGNOOI-UHFFFAOYSA-N
MW480.36 g/mol
LogP4.72
Rot. Bonds10

About 5-(2,4,5-trifluoro-3-methoxybenzoyl)oxypentyl 2,4,5-trifluoro-3-methoxybenzoate

5-(2,4,5-trifluoro-3-methoxybenzoyl)oxypentyl 2,4,5-trifluoro-3-methoxybenzoate (PubChem CID 91730298) has the molecular formula C21H18F6O6 and a molecular weight of 480.36 g/mol. Its IUPAC name is 5-(2,4,5-trifluoro-3-methoxybenzoyl)oxypentyl 2,4,5-trifluoro-3-methoxybenzoate.

Molecular Properties

Compound Name5-(2,4,5-trifluoro-3-methoxybenzoyl)oxypentyl 2,4,5-trifluoro-3-methoxybenzoate
PubChem CID91730298
Molecular FormulaC21H18F6O6
Molecular Weight480.36 g/mol
Exact Mass480.10
IUPAC Name5-(2,4,5-trifluoro-3-methoxybenzoyl)oxypentyl 2,4,5-trifluoro-3-methoxybenzoate
SMILESCOc1c(F)c(F)cc(C(=O)OCCCCCOC(=O)c2cc(F)c(F)c(OC)c2F)c1F
InChIInChI=1S/C21H18F6O6/c1-30-18-14(24)10(8-12(22)16(18)26)20(28)32-6-4-3-5-7-33-21(29)11-9-13(23)17(27)19(31-2)15(11)25/h8-9H,3-7H2,1-2H3
InChIKeyNXJMBHKJZGNOOI-UHFFFAOYSA-N
XLogP4.72
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.36
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,4,5-Trifluoro-3-methoxybenzoic acid
CID 2733970
Methyl 3-(hexadecyloxy)benzoate
CID 4120205
Ethyl 3-ethoxybenzoate
CID 221905
4,4'-Dimethoxy-biphenyl-2-carboxylic acid, methyl ester
CID 5210287
Methyl 3-methoxybenzoate
CID 79332
Benzoic acid, 3-methoxy-, butyl ester
CID 3259613
Methyl 3-phenoxybenzoate
CID 198261
3-((4-Fluorophenyl)methoxy)benzoic acid
CID 964403
Methyl 3-(dodecyloxy)benzoate
CID 5064578
Methyl 3-(tetradecyloxy)benzoate
CID 5152765
Methyl 3-(trifluoromethoxy)benzoate
CID 519012
Methyl 4-fluoro-3-methoxybenzoate
CID 592847

Frequently Asked Questions

What is the IUPAC name of 5-(2,4,5-trifluoro-3-methoxybenzoyl)oxypentyl 2,4,5-trifluoro-3-methoxybenzoate?
The IUPAC name of 5-(2,4,5-trifluoro-3-methoxybenzoyl)oxypentyl 2,4,5-trifluoro-3-methoxybenzoate (CID 91730298) is 5-(2,4,5-trifluoro-3-methoxybenzoyl)oxypentyl 2,4,5-trifluoro-3-methoxybenzoate.
What is the SMILES notation for 5-(2,4,5-trifluoro-3-methoxybenzoyl)oxypentyl 2,4,5-trifluoro-3-methoxybenzoate?
The canonical SMILES for 5-(2,4,5-trifluoro-3-methoxybenzoyl)oxypentyl 2,4,5-trifluoro-3-methoxybenzoate is COc1c(F)c(F)cc(C(=O)OCCCCCOC(=O)c2cc(F)c(F)c(OC)c2F)c1F.
What is the InChIKey of 5-(2,4,5-trifluoro-3-methoxybenzoyl)oxypentyl 2,4,5-trifluoro-3-methoxybenzoate?
The InChIKey is NXJMBHKJZGNOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6O6/c1-30-18-14(24)10(8-12(22)16(18)26)20(28)32-6-4-3-5-7-33-21(29)11-9-13(23)17(27)19(31-2)15(11)25/h8-9H,3-7H2,1-2H3.
What are the key properties of 5-(2,4,5-trifluoro-3-methoxybenzoyl)oxypentyl 2,4,5-trifluoro-3-methoxybenzoate?
5-(2,4,5-trifluoro-3-methoxybenzoyl)oxypentyl 2,4,5-trifluoro-3-methoxybenzoate has a molecular weight of 480.36 g/mol, XLogP of 4.72, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4,5-trifluoro-3-methoxybenzoyl)oxypentyl 2,4,5-trifluoro-3-methoxybenzoate is sourced from PubChem (CID 91730298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).