2-O-[(3,4-difluorophenyl)methyl] 1-O-tetradecyl benzene-1,2-dicarboxylate

C29H38F2O4 — CID 91720074

IUPAC2-O-[(3,4-difluorophenyl)methyl] 1-O-tetradecyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCc1ccc(F)c(F)c1
InChIInChI=1S/C29H38F2O4/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-34-28(32)24-16-13-14-17-25(24)29(33)35-22-23-18-19-26(30)27(31)21-23/h13-14,16-19,21H,2-12,15,20,22H2,1H3
InChIKeySKXPBZVLNVYDLW-UHFFFAOYSA-N
MW488.62 g/mol
LogP8.18
Rot. Bonds17

About 2-O-[(3,4-difluorophenyl)methyl] 1-O-tetradecyl benzene-1,2-dicarboxylate

2-O-[(3,4-difluorophenyl)methyl] 1-O-tetradecyl benzene-1,2-dicarboxylate (PubChem CID 91720074) has the molecular formula C29H38F2O4 and a molecular weight of 488.62 g/mol. Its IUPAC name is 2-O-[(3,4-difluorophenyl)methyl] 1-O-tetradecyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[(3,4-difluorophenyl)methyl] 1-O-tetradecyl benzene-1,2-dicarboxylate
PubChem CID91720074
Molecular FormulaC29H38F2O4
Molecular Weight488.62 g/mol
Exact Mass488.27
IUPAC Name2-O-[(3,4-difluorophenyl)methyl] 1-O-tetradecyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCc1ccc(F)c(F)c1
InChIInChI=1S/C29H38F2O4/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-34-28(32)24-16-13-14-17-25(24)29(33)35-22-23-18-19-26(30)27(31)21-23/h13-14,16-19,21H,2-12,15,20,22H2,1H3
InChIKeySKXPBZVLNVYDLW-UHFFFAOYSA-N
XLogP8.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.62
LogP ≤ 58.18
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

1-O-hexyl 2-O-[(3,4,5-trifluorophenyl)methyl] benzene-1,2-dicarboxylate
CID 91720130
4-O-[(3,4-difluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate
CID 91740368
1-O-pentyl 2-O-[(2,4,5-trifluorophenyl)methyl] benzene-1,2-dicarboxylate
CID 91719143
1-O-heptyl 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate
CID 91719153
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
1-O-hexyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate
CID 91723988

Frequently Asked Questions

What is the IUPAC name of 2-O-[(3,4-difluorophenyl)methyl] 1-O-tetradecyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-[(3,4-difluorophenyl)methyl] 1-O-tetradecyl benzene-1,2-dicarboxylate (CID 91720074) is 2-O-[(3,4-difluorophenyl)methyl] 1-O-tetradecyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[(3,4-difluorophenyl)methyl] 1-O-tetradecyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-[(3,4-difluorophenyl)methyl] 1-O-tetradecyl benzene-1,2-dicarboxylate is CCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCc1ccc(F)c(F)c1.
What is the InChIKey of 2-O-[(3,4-difluorophenyl)methyl] 1-O-tetradecyl benzene-1,2-dicarboxylate?
The InChIKey is SKXPBZVLNVYDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2O4/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-34-28(32)24-16-13-14-17-25(24)29(33)35-22-23-18-19-26(30)27(31)21-23/h13-14,16-19,21H,2-12,15,20,22H2,1H3.
What are the key properties of 2-O-[(3,4-difluorophenyl)methyl] 1-O-tetradecyl benzene-1,2-dicarboxylate?
2-O-[(3,4-difluorophenyl)methyl] 1-O-tetradecyl benzene-1,2-dicarboxylate has a molecular weight of 488.62 g/mol, XLogP of 8.18, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(3,4-difluorophenyl)methyl] 1-O-tetradecyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 91720074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).