1-O-butyl 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate

C19H17F3O4 — CID 91719150

IUPAC1-O-butyl 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1ccccc1C(=O)OCc1c(F)ccc(F)c1F
InChIInChI=1S/C19H17F3O4/c1-2-3-10-25-18(23)12-6-4-5-7-13(12)19(24)26-11-14-15(20)8-9-16(21)17(14)22/h4-9H,2-3,10-11H2,1H3
InChIKeyHNPHUIWFJJXUSI-UHFFFAOYSA-N
MW366.34 g/mol
LogP4.42
Rot. Bonds7

About 1-O-butyl 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate

1-O-butyl 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate (PubChem CID 91719150) has the molecular formula C19H17F3O4 and a molecular weight of 366.34 g/mol. Its IUPAC name is 1-O-butyl 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-butyl 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate
PubChem CID91719150
Molecular FormulaC19H17F3O4
Molecular Weight366.34 g/mol
Exact Mass366.11
IUPAC Name1-O-butyl 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1ccccc1C(=O)OCc1c(F)ccc(F)c1F
InChIInChI=1S/C19H17F3O4/c1-2-3-10-25-18(23)12-6-4-5-7-13(12)19(24)26-11-14-15(20)8-9-16(21)17(14)22/h4-9H,2-3,10-11H2,1H3
InChIKeyHNPHUIWFJJXUSI-UHFFFAOYSA-N
XLogP4.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 54.42
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'}

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Related Compounds

1-O-heptyl 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate
CID 91719153
dibutyl benzene-1,2-dicarboxylate
CID 69108201
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
1-O-hexyl 2-O-[(3,4,5-trifluorophenyl)methyl] benzene-1,2-dicarboxylate
CID 91720130
2-butoxycarbonylbenzoic acid;phenol
CID 159812371
1-O-hexyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate
CID 91723988
2-O-[(3,4-difluorophenyl)methyl] 1-O-tetradecyl benzene-1,2-dicarboxylate
CID 91720074
1-O-[(2,3,5-trifluorophenyl)methyl] 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate
CID 91719139
1-O-pentyl 2-O-[(2,4,5-trifluorophenyl)methyl] benzene-1,2-dicarboxylate
CID 91719143
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate
CID 158248941
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-butyl 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate (CID 91719150) is 1-O-butyl 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-butyl 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-butyl 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate is CCCCOC(=O)c1ccccc1C(=O)OCc1c(F)ccc(F)c1F.
What is the InChIKey of 1-O-butyl 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate?
The InChIKey is HNPHUIWFJJXUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3O4/c1-2-3-10-25-18(23)12-6-4-5-7-13(12)19(24)26-11-14-15(20)8-9-16(21)17(14)22/h4-9H,2-3,10-11H2,1H3.
What are the key properties of 1-O-butyl 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate?
1-O-butyl 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate has a molecular weight of 366.34 g/mol, XLogP of 4.42, 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-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 91719150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).