1-O-tetradecyl 4-O-[(2,3,6-trifluorophenyl)methyl] butanedioate

C25H37F3O4 — CID 91719042

IUPAC1-O-tetradecyl 4-O-[(2,3,6-trifluorophenyl)methyl] butanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CCC(=O)OCc1c(F)ccc(F)c1F
InChIInChI=1S/C25H37F3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-31-23(29)16-17-24(30)32-19-20-21(26)14-15-22(27)25(20)28/h14-15H,2-13,16-19H2,1H3
InChIKeyKTDQQLLPQZJAQV-UHFFFAOYSA-N
MW458.56 g/mol
LogP7.17
Rot. Bonds18

About 1-O-tetradecyl 4-O-[(2,3,6-trifluorophenyl)methyl] butanedioate

1-O-tetradecyl 4-O-[(2,3,6-trifluorophenyl)methyl] butanedioate (PubChem CID 91719042) has the molecular formula C25H37F3O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is 1-O-tetradecyl 4-O-[(2,3,6-trifluorophenyl)methyl] butanedioate.

Molecular Properties

Compound Name1-O-tetradecyl 4-O-[(2,3,6-trifluorophenyl)methyl] butanedioate
PubChem CID91719042
Molecular FormulaC25H37F3O4
Molecular Weight458.56 g/mol
Exact Mass458.26
IUPAC Name1-O-tetradecyl 4-O-[(2,3,6-trifluorophenyl)methyl] butanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CCC(=O)OCc1c(F)ccc(F)c1F
InChIInChI=1S/C25H37F3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-31-23(29)16-17-24(30)32-19-20-21(26)14-15-22(27)25(20)28/h14-15H,2-13,16-19H2,1H3
InChIKeyKTDQQLLPQZJAQV-UHFFFAOYSA-N
XLogP7.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-tetradecyl 4-O-[(2,3,6-trifluorophenyl)methyl] butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-nonyl 10-O-[(2,3,6-trifluorophenyl)methyl] decanedioate
CID 91719171
4-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-nonyl butanedioate
CID 91717995
butyl 3-(2,3,6-trifluorophenyl)propanoate
CID 101489033
1-O-heptyl 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate
CID 91719153
4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-octyl butanedioate
CID 91726947
10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 1-O-tetradecyl decanedioate
CID 91743947
1-O-heptyl 10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] decanedioate
CID 91727752
1-O-heptyl 5-O-[(2,3,4,5,6-pentafluorophenyl)methyl] pentanedioate
CID 91727539
4-O-[(2,5-difluorophenyl)methyl] 1-O-hexadecyl butanedioate
CID 91712941
5-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-undecyl pentanedioate
CID 91726971
4-O-[(2,4,5-trifluorophenyl)methyl] 1-O-undecyl butanedioate
CID 91719014
1-O-dodecyl 4-O-[(2,4,5-trifluorophenyl)methyl] butanedioate
CID 91719015

Frequently Asked Questions

What is the IUPAC name of 1-O-tetradecyl 4-O-[(2,3,6-trifluorophenyl)methyl] butanedioate?
The IUPAC name of 1-O-tetradecyl 4-O-[(2,3,6-trifluorophenyl)methyl] butanedioate (CID 91719042) is 1-O-tetradecyl 4-O-[(2,3,6-trifluorophenyl)methyl] butanedioate.
What is the SMILES notation for 1-O-tetradecyl 4-O-[(2,3,6-trifluorophenyl)methyl] butanedioate?
The canonical SMILES for 1-O-tetradecyl 4-O-[(2,3,6-trifluorophenyl)methyl] butanedioate is CCCCCCCCCCCCCCOC(=O)CCC(=O)OCc1c(F)ccc(F)c1F.
What is the InChIKey of 1-O-tetradecyl 4-O-[(2,3,6-trifluorophenyl)methyl] butanedioate?
The InChIKey is KTDQQLLPQZJAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-31-23(29)16-17-24(30)32-19-20-21(26)14-15-22(27)25(20)28/h14-15H,2-13,16-19H2,1H3.
What are the key properties of 1-O-tetradecyl 4-O-[(2,3,6-trifluorophenyl)methyl] butanedioate?
1-O-tetradecyl 4-O-[(2,3,6-trifluorophenyl)methyl] butanedioate has a molecular weight of 458.56 g/mol, XLogP of 7.17, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tetradecyl 4-O-[(2,3,6-trifluorophenyl)methyl] butanedioate is sourced from PubChem (CID 91719042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).