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

C19H16F4O4 — CID 91723986

IUPAC1-O-butyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1ccccc1C(=O)OCc1cc(F)c(F)c(F)c1F
InChIInChI=1S/C19H16F4O4/c1-2-3-8-26-18(24)12-6-4-5-7-13(12)19(25)27-10-11-9-14(20)16(22)17(23)15(11)21/h4-7,9H,2-3,8,10H2,1H3
InChIKeyLCDDYAZXEHNOKU-UHFFFAOYSA-N
MW384.33 g/mol
LogP4.56
Rot. Bonds7

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

1-O-butyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate (PubChem CID 91723986) has the molecular formula C19H16F4O4 and a molecular weight of 384.33 g/mol. Its IUPAC name is 1-O-butyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-butyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate
PubChem CID91723986
Molecular FormulaC19H16F4O4
Molecular Weight384.33 g/mol
Exact Mass384.10
IUPAC Name1-O-butyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1ccccc1C(=O)OCc1cc(F)c(F)c(F)c1F
InChIInChI=1S/C19H16F4O4/c1-2-3-8-26-18(24)12-6-4-5-7-13(12)19(25)27-10-11-9-14(20)16(22)17(23)15(11)21/h4-7,9H,2-3,8,10H2,1H3
InChIKeyLCDDYAZXEHNOKU-UHFFFAOYSA-N
XLogP4.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 54.56
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-butyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-butyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate (CID 91723986) is 1-O-butyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-butyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-butyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate is CCCCOC(=O)c1ccccc1C(=O)OCc1cc(F)c(F)c(F)c1F.
What is the InChIKey of 1-O-butyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate?
The InChIKey is LCDDYAZXEHNOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4O4/c1-2-3-8-26-18(24)12-6-4-5-7-13(12)19(25)27-10-11-9-14(20)16(22)17(23)15(11)21/h4-7,9H,2-3,8,10H2,1H3.
What are the key properties of 1-O-butyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate?
1-O-butyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate has a molecular weight of 384.33 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 91723986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).