icosyl 2,4-difluorobenzoate

C27H44F2O2 — CID 91723271

IUPACicosyl 2,4-difluorobenzoate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccc(F)cc1F
InChIInChI=1S/C27H44F2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-31-27(30)25-21-20-24(28)23-26(25)29/h20-21,23H,2-19,22H2,1H3
InChIKeyOLRQHJQNFSAIAJ-UHFFFAOYSA-N
MW438.64 g/mol
LogP9.16
Rot. Bonds20

About icosyl 2,4-difluorobenzoate

icosyl 2,4-difluorobenzoate (PubChem CID 91723271) has the molecular formula C27H44F2O2 and a molecular weight of 438.64 g/mol. Its IUPAC name is icosyl 2,4-difluorobenzoate.

Molecular Properties

Compound Nameicosyl 2,4-difluorobenzoate
PubChem CID91723271
Molecular FormulaC27H44F2O2
Molecular Weight438.64 g/mol
Exact Mass438.33
IUPAC Nameicosyl 2,4-difluorobenzoate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccc(F)cc1F
InChIInChI=1S/C27H44F2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-31-27(30)25-21-20-24(28)23-26(25)29/h20-21,23H,2-19,22H2,1H3
InChIKeyOLRQHJQNFSAIAJ-UHFFFAOYSA-N
XLogP9.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.64
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

heptadecyl 2,5-difluorobenzoate
CID 91723296
nonyl 4-amino-2-fluorobenzoate
CID 63450769
hexyl 2-amino-5-fluorobenzoate
CID 63447240
dibutyl 4-fluorobenzene-1,2-dicarboxylate
CID 23502472
tridecyl 2-fluorobenzoate
CID 579690
2-methoxyethyl 2,4-difluorobenzoate
CID 78830751
1-(2,4-difluorophenyl)-2-hexoxyethanone
CID 43800649
5-(2,5-difluorobenzoyl)oxypentyl 2,5-difluorobenzoate
CID 91716914
nonyl 4-amino-2,5-difluorobenzoate
CID 104700308
heptyl 5-chloro-2-fluorobenzoate
CID 63840188
dodecan-5-yl 2,4-difluorobenzoate
CID 91717410
tetradecan-5-yl 2,4-difluorobenzoate
CID 91717500

Frequently Asked Questions

What is the IUPAC name of icosyl 2,4-difluorobenzoate?
The IUPAC name of icosyl 2,4-difluorobenzoate (CID 91723271) is icosyl 2,4-difluorobenzoate.
What is the SMILES notation for icosyl 2,4-difluorobenzoate?
The canonical SMILES for icosyl 2,4-difluorobenzoate is CCCCCCCCCCCCCCCCCCCCOC(=O)c1ccc(F)cc1F.
What is the InChIKey of icosyl 2,4-difluorobenzoate?
The InChIKey is OLRQHJQNFSAIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44F2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-31-27(30)25-21-20-24(28)23-26(25)29/h20-21,23H,2-19,22H2,1H3.
What are the key properties of icosyl 2,4-difluorobenzoate?
icosyl 2,4-difluorobenzoate has a molecular weight of 438.64 g/mol, XLogP of 9.16, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for icosyl 2,4-difluorobenzoate is sourced from PubChem (CID 91723271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).