1-O-heptyl 4-O-[(2,4,5-trifluorophenyl)methyl] benzene-1,4-dicarboxylate

C22H23F3O4 — CID 91719148

IUPAC1-O-heptyl 4-O-[(2,4,5-trifluorophenyl)methyl] benzene-1,4-dicarboxylate
SMILESCCCCCCCOC(=O)c1ccc(C(=O)OCc2cc(F)c(F)cc2F)cc1
InChIInChI=1S/C22H23F3O4/c1-2-3-4-5-6-11-28-21(26)15-7-9-16(10-8-15)22(27)29-14-17-12-19(24)20(25)13-18(17)23/h7-10,12-13H,2-6,11,14H2,1H3
InChIKeyFGMJNKQOSITJCD-UHFFFAOYSA-N
MW408.42 g/mol
LogP5.59
Rot. Bonds10

About 1-O-heptyl 4-O-[(2,4,5-trifluorophenyl)methyl] benzene-1,4-dicarboxylate

1-O-heptyl 4-O-[(2,4,5-trifluorophenyl)methyl] benzene-1,4-dicarboxylate (PubChem CID 91719148) has the molecular formula C22H23F3O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is 1-O-heptyl 4-O-[(2,4,5-trifluorophenyl)methyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-heptyl 4-O-[(2,4,5-trifluorophenyl)methyl] benzene-1,4-dicarboxylate
PubChem CID91719148
Molecular FormulaC22H23F3O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC Name1-O-heptyl 4-O-[(2,4,5-trifluorophenyl)methyl] benzene-1,4-dicarboxylate
SMILESCCCCCCCOC(=O)c1ccc(C(=O)OCc2cc(F)c(F)cc2F)cc1
InChIInChI=1S/C22H23F3O4/c1-2-3-4-5-6-11-28-21(26)15-7-9-16(10-8-15)22(27)29-14-17-12-19(24)20(25)13-18(17)23/h7-10,12-13H,2-6,11,14H2,1H3
InChIKeyFGMJNKQOSITJCD-UHFFFAOYSA-N
XLogP5.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.42
LogP ≤ 55.59
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'}

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Related Compounds

1-O-pentyl 2-O-[(2,4,5-trifluorophenyl)methyl] benzene-1,2-dicarboxylate
CID 91719143
4-O-[(2-fluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate
CID 91740361
4-O-[(3,4-difluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate
CID 91740368
tetradecyl 3,4-difluorobenzoate
CID 91717371
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-[(2,4,5-trifluorophenyl)methyl] 1-O-undecyl butanedioate
CID 91719014
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
1-O-dodecyl 4-O-[(2,4,5-trifluorophenyl)methyl] butanedioate
CID 91719015
1-O-nonyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate
CID 91708118
1-O-hexadecyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate
CID 91708125
4-O-[(4-chloro-2-methylphenyl)methyl] 1-O-hexyl benzene-1,4-dicarboxylate
CID 91716173
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 4-O-[(2,4,5-trifluorophenyl)methyl] benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-heptyl 4-O-[(2,4,5-trifluorophenyl)methyl] benzene-1,4-dicarboxylate (CID 91719148) is 1-O-heptyl 4-O-[(2,4,5-trifluorophenyl)methyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-heptyl 4-O-[(2,4,5-trifluorophenyl)methyl] benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-heptyl 4-O-[(2,4,5-trifluorophenyl)methyl] benzene-1,4-dicarboxylate is CCCCCCCOC(=O)c1ccc(C(=O)OCc2cc(F)c(F)cc2F)cc1.
What is the InChIKey of 1-O-heptyl 4-O-[(2,4,5-trifluorophenyl)methyl] benzene-1,4-dicarboxylate?
The InChIKey is FGMJNKQOSITJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3O4/c1-2-3-4-5-6-11-28-21(26)15-7-9-16(10-8-15)22(27)29-14-17-12-19(24)20(25)13-18(17)23/h7-10,12-13H,2-6,11,14H2,1H3.
What are the key properties of 1-O-heptyl 4-O-[(2,4,5-trifluorophenyl)methyl] benzene-1,4-dicarboxylate?
1-O-heptyl 4-O-[(2,4,5-trifluorophenyl)methyl] benzene-1,4-dicarboxylate has a molecular weight of 408.42 g/mol, XLogP of 5.59, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 4-O-[(2,4,5-trifluorophenyl)methyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 91719148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).