icosyl 2,5-bis(trifluoromethyl)benzoate

C29H44F6O2 — CID 91737728

IUPACicosyl 2,5-bis(trifluoromethyl)benzoate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C29H44F6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-37-27(36)25-23-24(28(30,31)32)20-21-26(25)29(33,34)35/h20-21,23H,2-19,22H2,1H3
InChIKeySYQGQADEAWYMHS-UHFFFAOYSA-N
MW538.66 g/mol
LogP10.92
Rot. Bonds20

About icosyl 2,5-bis(trifluoromethyl)benzoate

icosyl 2,5-bis(trifluoromethyl)benzoate (PubChem CID 91737728) has the molecular formula C29H44F6O2 and a molecular weight of 538.66 g/mol. Its IUPAC name is icosyl 2,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameicosyl 2,5-bis(trifluoromethyl)benzoate
PubChem CID91737728
Molecular FormulaC29H44F6O2
Molecular Weight538.66 g/mol
Exact Mass538.32
IUPAC Nameicosyl 2,5-bis(trifluoromethyl)benzoate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C29H44F6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-37-27(36)25-23-24(28(30,31)32)20-21-26(25)29(33,34)35/h20-21,23H,2-19,22H2,1H3
InChIKeySYQGQADEAWYMHS-UHFFFAOYSA-N
XLogP10.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.66
LogP ≤ 510.92
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-bis(trifluoromethyl)benzoate
CID 91737732
icosyl 2-fluoro-5-(trifluoromethyl)benzoate
CID 91734146
heptyl 3,4-bis(trifluoromethyl)benzoate
CID 139714236
tetradecan-3-yl 2,5-bis(trifluoromethyl)benzoate
CID 91737801
octadecyl 3-(trifluoromethyl)benzoate
CID 605694
pentyl 2-pyridin-2-yl-5-(trifluoromethyl)benzoate
CID 102035776
heptyl 2,3-bis(trifluoromethyl)benzoate
CID 139714224
hexyl 4-fluoro-3-(trifluoromethyl)benzoate
CID 63839705
N-tetradecyl-2,5-bis(trifluoromethyl)benzamide
CID 91737858
tridecyl 2-fluoro-3-(trifluoromethyl)benzoate
CID 91731222
propyl 2-amino-5-(trifluoromethyl)benzoate
CID 66270281
dioctyl 2,5-bis[4-[4-(trifluoromethyl)phenyl]anilino]benzene-1,4-dicarboxylate
CID 102407985

Frequently Asked Questions

What is the IUPAC name of icosyl 2,5-bis(trifluoromethyl)benzoate?
The IUPAC name of icosyl 2,5-bis(trifluoromethyl)benzoate (CID 91737728) is icosyl 2,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for icosyl 2,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for icosyl 2,5-bis(trifluoromethyl)benzoate is CCCCCCCCCCCCCCCCCCCCOC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of icosyl 2,5-bis(trifluoromethyl)benzoate?
The InChIKey is SYQGQADEAWYMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44F6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-37-27(36)25-23-24(28(30,31)32)20-21-26(25)29(33,34)35/h20-21,23H,2-19,22H2,1H3.
What are the key properties of icosyl 2,5-bis(trifluoromethyl)benzoate?
icosyl 2,5-bis(trifluoromethyl)benzoate has a molecular weight of 538.66 g/mol, XLogP of 10.92, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for icosyl 2,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 91737728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).