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

C30H38F4O4 — CID 91723983

IUPAC1-O-pentadecyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCc1cc(F)c(F)c(F)c1F
InChIInChI=1S/C30H38F4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-37-29(35)23-17-14-15-18-24(23)30(36)38-21-22-20-25(31)27(33)28(34)26(22)32/h14-15,17-18,20H,2-13,16,19,21H2,1H3
InChIKeyUFYLVOLVGISCIO-UHFFFAOYSA-N
MW538.62 g/mol
LogP8.85
Rot. Bonds18

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

1-O-pentadecyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate (PubChem CID 91723983) has the molecular formula C30H38F4O4 and a molecular weight of 538.62 g/mol. Its IUPAC name is 1-O-pentadecyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-pentadecyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate
PubChem CID91723983
Molecular FormulaC30H38F4O4
Molecular Weight538.62 g/mol
Exact Mass538.27
IUPAC Name1-O-pentadecyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCc1cc(F)c(F)c(F)c1F
InChIInChI=1S/C30H38F4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-37-29(35)23-17-14-15-18-24(23)30(36)38-21-22-20-25(31)27(33)28(34)26(22)32/h14-15,17-18,20H,2-13,16,19,21H2,1H3
InChIKeyUFYLVOLVGISCIO-UHFFFAOYSA-N
XLogP8.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.62
LogP ≤ 58.85
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-pentadecyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-pentadecyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate (CID 91723983) is 1-O-pentadecyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-pentadecyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-pentadecyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate is CCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCc1cc(F)c(F)c(F)c1F.
What is the InChIKey of 1-O-pentadecyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate?
The InChIKey is UFYLVOLVGISCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-37-29(35)23-17-14-15-18-24(23)30(36)38-21-22-20-25(31)27(33)28(34)26(22)32/h14-15,17-18,20H,2-13,16,19,21H2,1H3.
What are the key properties of 1-O-pentadecyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate?
1-O-pentadecyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate has a molecular weight of 538.62 g/mol, XLogP of 8.85, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-pentadecyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 91723983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).