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

C28H34F4O4 — CID 91720397

IUPAC2-O-[(2,3,4,5-tetrafluorophenyl)methyl] 1-O-tridecyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCc1cc(F)c(F)c(F)c1F
InChIInChI=1S/C28H34F4O4/c1-2-3-4-5-6-7-8-9-10-11-14-17-35-27(33)21-15-12-13-16-22(21)28(34)36-19-20-18-23(29)25(31)26(32)24(20)30/h12-13,15-16,18H,2-11,14,17,19H2,1H3
InChIKeyFFKRZVYPLGPNQJ-UHFFFAOYSA-N
MW510.57 g/mol
LogP8.07
Rot. Bonds16

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

2-O-[(2,3,4,5-tetrafluorophenyl)methyl] 1-O-tridecyl benzene-1,2-dicarboxylate (PubChem CID 91720397) has the molecular formula C28H34F4O4 and a molecular weight of 510.57 g/mol. Its IUPAC name is 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] 1-O-tridecyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[(2,3,4,5-tetrafluorophenyl)methyl] 1-O-tridecyl benzene-1,2-dicarboxylate
PubChem CID91720397
Molecular FormulaC28H34F4O4
Molecular Weight510.57 g/mol
Exact Mass510.24
IUPAC Name2-O-[(2,3,4,5-tetrafluorophenyl)methyl] 1-O-tridecyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCc1cc(F)c(F)c(F)c1F
InChIInChI=1S/C28H34F4O4/c1-2-3-4-5-6-7-8-9-10-11-14-17-35-27(33)21-15-12-13-16-22(21)28(34)36-19-20-18-23(29)25(31)26(32)24(20)30/h12-13,15-16,18H,2-11,14,17,19H2,1H3
InChIKeyFFKRZVYPLGPNQJ-UHFFFAOYSA-N
XLogP8.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.57
LogP ≤ 58.07
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 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] 1-O-tridecyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] 1-O-tridecyl benzene-1,2-dicarboxylate (CID 91720397) is 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] 1-O-tridecyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] 1-O-tridecyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] 1-O-tridecyl benzene-1,2-dicarboxylate is CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCc1cc(F)c(F)c(F)c1F.
What is the InChIKey of 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] 1-O-tridecyl benzene-1,2-dicarboxylate?
The InChIKey is FFKRZVYPLGPNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F4O4/c1-2-3-4-5-6-7-8-9-10-11-14-17-35-27(33)21-15-12-13-16-22(21)28(34)36-19-20-18-23(29)25(31)26(32)24(20)30/h12-13,15-16,18H,2-11,14,17,19H2,1H3.
What are the key properties of 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] 1-O-tridecyl benzene-1,2-dicarboxylate?
2-O-[(2,3,4,5-tetrafluorophenyl)methyl] 1-O-tridecyl benzene-1,2-dicarboxylate has a molecular weight of 510.57 g/mol, XLogP of 8.07, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] 1-O-tridecyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 91720397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).