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

C27H32F4O4 — CID 91720399

IUPAC1-O-dodecyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCc1cc(F)c(F)c(F)c1F
InChIInChI=1S/C27H32F4O4/c1-2-3-4-5-6-7-8-9-10-13-16-34-26(32)20-14-11-12-15-21(20)27(33)35-18-19-17-22(28)24(30)25(31)23(19)29/h11-12,14-15,17H,2-10,13,16,18H2,1H3
InChIKeyIJINWXMTIYHXKO-UHFFFAOYSA-N
MW496.54 g/mol
LogP7.68
Rot. Bonds15

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

1-O-dodecyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate (PubChem CID 91720399) has the molecular formula C27H32F4O4 and a molecular weight of 496.54 g/mol. Its IUPAC name is 1-O-dodecyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-dodecyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate
PubChem CID91720399
Molecular FormulaC27H32F4O4
Molecular Weight496.54 g/mol
Exact Mass496.22
IUPAC Name1-O-dodecyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCc1cc(F)c(F)c(F)c1F
InChIInChI=1S/C27H32F4O4/c1-2-3-4-5-6-7-8-9-10-13-16-34-26(32)20-14-11-12-15-21(20)27(33)35-18-19-17-22(28)24(30)25(31)23(19)29/h11-12,14-15,17H,2-10,13,16,18H2,1H3
InChIKeyIJINWXMTIYHXKO-UHFFFAOYSA-N
XLogP7.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.54
LogP ≤ 57.68
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-dodecyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-dodecyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate (CID 91720399) is 1-O-dodecyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-dodecyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-dodecyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate is CCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCc1cc(F)c(F)c(F)c1F.
What is the InChIKey of 1-O-dodecyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate?
The InChIKey is IJINWXMTIYHXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F4O4/c1-2-3-4-5-6-7-8-9-10-13-16-34-26(32)20-14-11-12-15-21(20)27(33)35-18-19-17-22(28)24(30)25(31)23(19)29/h11-12,14-15,17H,2-10,13,16,18H2,1H3.
What are the key properties of 1-O-dodecyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate?
1-O-dodecyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate has a molecular weight of 496.54 g/mol, XLogP of 7.68, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dodecyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 91720399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).