4-O-[(3,4-difluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate

C24H28F2O4 — CID 91740368

IUPAC4-O-[(3,4-difluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate
SMILESCCCCCCCCCOC(=O)c1ccc(C(=O)OCc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C24H28F2O4/c1-2-3-4-5-6-7-8-15-29-23(27)19-10-12-20(13-11-19)24(28)30-17-18-9-14-21(25)22(26)16-18/h9-14,16H,2-8,15,17H2,1H3
InChIKeyLZIADGCCFRIFIJ-UHFFFAOYSA-N
MW418.48 g/mol
LogP6.23
Rot. Bonds12

About 4-O-[(3,4-difluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate

4-O-[(3,4-difluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate (PubChem CID 91740368) has the molecular formula C24H28F2O4 and a molecular weight of 418.48 g/mol. Its IUPAC name is 4-O-[(3,4-difluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[(3,4-difluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate
PubChem CID91740368
Molecular FormulaC24H28F2O4
Molecular Weight418.48 g/mol
Exact Mass418.20
IUPAC Name4-O-[(3,4-difluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate
SMILESCCCCCCCCCOC(=O)c1ccc(C(=O)OCc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C24H28F2O4/c1-2-3-4-5-6-7-8-15-29-23(27)19-10-12-20(13-11-19)24(28)30-17-18-9-14-21(25)22(26)16-18/h9-14,16H,2-8,15,17H2,1H3
InChIKeyLZIADGCCFRIFIJ-UHFFFAOYSA-N
XLogP6.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.48
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-O-[(3,4-difluorophenyl)methyl] 1-O-tetradecyl benzene-1,2-dicarboxylate
CID 91720074
tetradecyl 3,4-difluorobenzoate
CID 91717371
4-O-[(3-fluorophenyl)methyl] 1-O-heptyl benzene-1,4-dicarboxylate
CID 91738345
1-O-heptyl 4-O-[(2,4,5-trifluorophenyl)methyl] benzene-1,4-dicarboxylate
CID 91719148
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
4-O-[(3-chlorophenyl)methyl] 1-O-pentyl benzene-1,4-dicarboxylate
CID 91735460
4-O-[(2-fluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate
CID 91740361
octyl 4-butylbenzoate
CID 518663
hexadecyl 4-butylbenzoate
CID 530539
heptyl 4-butylbenzoate
CID 530533
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354

Frequently Asked Questions

What is the IUPAC name of 4-O-[(3,4-difluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[(3,4-difluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate (CID 91740368) is 4-O-[(3,4-difluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[(3,4-difluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[(3,4-difluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate is CCCCCCCCCOC(=O)c1ccc(C(=O)OCc2ccc(F)c(F)c2)cc1.
What is the InChIKey of 4-O-[(3,4-difluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate?
The InChIKey is LZIADGCCFRIFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2O4/c1-2-3-4-5-6-7-8-15-29-23(27)19-10-12-20(13-11-19)24(28)30-17-18-9-14-21(25)22(26)16-18/h9-14,16H,2-8,15,17H2,1H3.
What are the key properties of 4-O-[(3,4-difluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate?
4-O-[(3,4-difluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate has a molecular weight of 418.48 g/mol, XLogP of 6.23, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(3,4-difluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 91740368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).