4-O-[(3-fluorophenyl)methyl] 1-O-heptyl benzene-1,4-dicarboxylate

C22H25FO4 — CID 91738345

IUPAC4-O-[(3-fluorophenyl)methyl] 1-O-heptyl benzene-1,4-dicarboxylate
SMILESCCCCCCCOC(=O)c1ccc(C(=O)OCc2cccc(F)c2)cc1
InChIInChI=1S/C22H25FO4/c1-2-3-4-5-6-14-26-21(24)18-10-12-19(13-11-18)22(25)27-16-17-8-7-9-20(23)15-17/h7-13,15H,2-6,14,16H2,1H3
InChIKeyUOEHXRSCYZICEC-UHFFFAOYSA-N
MW372.44 g/mol
LogP5.31
Rot. Bonds10

About 4-O-[(3-fluorophenyl)methyl] 1-O-heptyl benzene-1,4-dicarboxylate

4-O-[(3-fluorophenyl)methyl] 1-O-heptyl benzene-1,4-dicarboxylate (PubChem CID 91738345) has the molecular formula C22H25FO4 and a molecular weight of 372.44 g/mol. Its IUPAC name is 4-O-[(3-fluorophenyl)methyl] 1-O-heptyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[(3-fluorophenyl)methyl] 1-O-heptyl benzene-1,4-dicarboxylate
PubChem CID91738345
Molecular FormulaC22H25FO4
Molecular Weight372.44 g/mol
Exact Mass372.17
IUPAC Name4-O-[(3-fluorophenyl)methyl] 1-O-heptyl benzene-1,4-dicarboxylate
SMILESCCCCCCCOC(=O)c1ccc(C(=O)OCc2cccc(F)c2)cc1
InChIInChI=1S/C22H25FO4/c1-2-3-4-5-6-14-26-21(24)18-10-12-19(13-11-18)22(25)27-16-17-8-7-9-20(23)15-17/h7-13,15H,2-6,14,16H2,1H3
InChIKeyUOEHXRSCYZICEC-UHFFFAOYSA-N
XLogP5.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.44
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-O-[(3-fluorophenyl)methyl] 1-O-heptyl benzene-1,4-dicarboxylate 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

heptadecyl 3-fluorobenzoate
CID 588123
4-O-[(3,4-difluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate
CID 91740368
4-O-[(3-chlorophenyl)methyl] 1-O-pentyl benzene-1,4-dicarboxylate
CID 91735460
5-O-[(3-fluorophenyl)methyl] 1-O-undecyl pentanedioate
CID 91707222
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
benzene-1,3-dicarboxylic acid;4-O-benzyl 1-O-butyl benzene-1,4-dicarboxylate
CID 160503176
4-O-[(2-fluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate
CID 91740361
1-O-heptyl 4-O-[(2,4,5-trifluorophenyl)methyl] benzene-1,4-dicarboxylate
CID 91719148
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
butane;docosyl 4-hydroxybenzoate
CID 175271638

Frequently Asked Questions

What is the IUPAC name of 4-O-[(3-fluorophenyl)methyl] 1-O-heptyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[(3-fluorophenyl)methyl] 1-O-heptyl benzene-1,4-dicarboxylate (CID 91738345) is 4-O-[(3-fluorophenyl)methyl] 1-O-heptyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[(3-fluorophenyl)methyl] 1-O-heptyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[(3-fluorophenyl)methyl] 1-O-heptyl benzene-1,4-dicarboxylate is CCCCCCCOC(=O)c1ccc(C(=O)OCc2cccc(F)c2)cc1.
What is the InChIKey of 4-O-[(3-fluorophenyl)methyl] 1-O-heptyl benzene-1,4-dicarboxylate?
The InChIKey is UOEHXRSCYZICEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FO4/c1-2-3-4-5-6-14-26-21(24)18-10-12-19(13-11-18)22(25)27-16-17-8-7-9-20(23)15-17/h7-13,15H,2-6,14,16H2,1H3.
What are the key properties of 4-O-[(3-fluorophenyl)methyl] 1-O-heptyl benzene-1,4-dicarboxylate?
4-O-[(3-fluorophenyl)methyl] 1-O-heptyl benzene-1,4-dicarboxylate has a molecular weight of 372.44 g/mol, XLogP of 5.31, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(3-fluorophenyl)methyl] 1-O-heptyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 91738345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).