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

C20H18F4O4 — CID 91723987

IUPAC1-O-pentyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate
SMILESCCCCCOC(=O)c1ccccc1C(=O)OCc1cc(F)c(F)c(F)c1F
InChIInChI=1S/C20H18F4O4/c1-2-3-6-9-27-19(25)13-7-4-5-8-14(13)20(26)28-11-12-10-15(21)17(23)18(24)16(12)22/h4-5,7-8,10H,2-3,6,9,11H2,1H3
InChIKeyXRBULHLKHFVCRE-UHFFFAOYSA-N
MW398.35 g/mol
LogP4.95
Rot. Bonds8

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

1-O-pentyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate (PubChem CID 91723987) has the molecular formula C20H18F4O4 and a molecular weight of 398.35 g/mol. Its IUPAC name is 1-O-pentyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-pentyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate
PubChem CID91723987
Molecular FormulaC20H18F4O4
Molecular Weight398.35 g/mol
Exact Mass398.11
IUPAC Name1-O-pentyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate
SMILESCCCCCOC(=O)c1ccccc1C(=O)OCc1cc(F)c(F)c(F)c1F
InChIInChI=1S/C20H18F4O4/c1-2-3-6-9-27-19(25)13-7-4-5-8-14(13)20(26)28-11-12-10-15(21)17(23)18(24)16(12)22/h4-5,7-8,10H,2-3,6,9,11H2,1H3
InChIKeyXRBULHLKHFVCRE-UHFFFAOYSA-N
XLogP4.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.35
LogP ≤ 54.95
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-pentyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-pentyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate (CID 91723987) is 1-O-pentyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-pentyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-pentyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate is CCCCCOC(=O)c1ccccc1C(=O)OCc1cc(F)c(F)c(F)c1F.
What is the InChIKey of 1-O-pentyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate?
The InChIKey is XRBULHLKHFVCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4O4/c1-2-3-6-9-27-19(25)13-7-4-5-8-14(13)20(26)28-11-12-10-15(21)17(23)18(24)16(12)22/h4-5,7-8,10H,2-3,6,9,11H2,1H3.
What are the key properties of 1-O-pentyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate?
1-O-pentyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate has a molecular weight of 398.35 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-pentyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 91723987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).