1-O-hexadecyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate

C31H40F4O4 — CID 91720398

IUPAC1-O-hexadecyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCc1cc(F)c(F)c(F)c1F
InChIInChI=1S/C31H40F4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-38-30(36)24-18-15-16-19-25(24)31(37)39-22-23-21-26(32)28(34)29(35)27(23)33/h15-16,18-19,21H,2-14,17,20,22H2,1H3
InChIKeyLUZPEAQLJSNLOO-UHFFFAOYSA-N
MW552.65 g/mol
LogP9.24
Rot. Bonds19

About 1-O-hexadecyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate

1-O-hexadecyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate (PubChem CID 91720398) has the molecular formula C31H40F4O4 and a molecular weight of 552.65 g/mol. Its IUPAC name is 1-O-hexadecyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-hexadecyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate
PubChem CID91720398
Molecular FormulaC31H40F4O4
Molecular Weight552.65 g/mol
Exact Mass552.29
IUPAC Name1-O-hexadecyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCc1cc(F)c(F)c(F)c1F
InChIInChI=1S/C31H40F4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-38-30(36)24-18-15-16-19-25(24)31(37)39-22-23-21-26(32)28(34)29(35)27(23)33/h15-16,18-19,21H,2-14,17,20,22H2,1H3
InChIKeyLUZPEAQLJSNLOO-UHFFFAOYSA-N
XLogP9.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.65
LogP ≤ 59.24
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'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-hexadecyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-hexadecyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate (CID 91720398) is 1-O-hexadecyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-hexadecyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-hexadecyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate is CCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCc1cc(F)c(F)c(F)c1F.
What is the InChIKey of 1-O-hexadecyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate?
The InChIKey is LUZPEAQLJSNLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-38-30(36)24-18-15-16-19-25(24)31(37)39-22-23-21-26(32)28(34)29(35)27(23)33/h15-16,18-19,21H,2-14,17,20,22H2,1H3.
What are the key properties of 1-O-hexadecyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate?
1-O-hexadecyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate has a molecular weight of 552.65 g/mol, XLogP of 9.24, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexadecyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 91720398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).