2-O-butyl 1-O-ethyl 3-fluorobenzene-1,2-dicarboxylate

C14H17FO4 — CID 23502332

IUPAC2-O-butyl 1-O-ethyl 3-fluorobenzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1c(F)cccc1C(=O)OCC
InChIInChI=1S/C14H17FO4/c1-3-5-9-19-14(17)12-10(13(16)18-4-2)7-6-8-11(12)15/h6-8H,3-5,9H2,1-2H3
InChIKeyWTTZGNWVRSNVBL-UHFFFAOYSA-N
MW268.28 g/mol
LogP2.96
Rot. Bonds6

About 2-O-butyl 1-O-ethyl 3-fluorobenzene-1,2-dicarboxylate

2-O-butyl 1-O-ethyl 3-fluorobenzene-1,2-dicarboxylate (PubChem CID 23502332) has the molecular formula C14H17FO4 and a molecular weight of 268.28 g/mol. Its IUPAC name is 2-O-butyl 1-O-ethyl 3-fluorobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-butyl 1-O-ethyl 3-fluorobenzene-1,2-dicarboxylate
PubChem CID23502332
Molecular FormulaC14H17FO4
Molecular Weight268.28 g/mol
Exact Mass268.11
IUPAC Name2-O-butyl 1-O-ethyl 3-fluorobenzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1c(F)cccc1C(=O)OCC
InChIInChI=1S/C14H17FO4/c1-3-5-9-19-14(17)12-10(13(16)18-4-2)7-6-8-11(12)15/h6-8H,3-5,9H2,1-2H3
InChIKeyWTTZGNWVRSNVBL-UHFFFAOYSA-N
XLogP2.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 2-amino-3-fluorobenzoate
CID 80502132
ethyl 2,6-difluorobenzoate
CID 519631
triicosyl benzene-1,2,3-tricarboxylate
CID 90768714
butyl 3-fluoro-2-nitrobenzoate
CID 121300251
dibutyl benzene-1,2-dicarboxylate
CID 69108201
tridecyl 2-fluorobenzoate
CID 579690
dibutyl 3-propan-2-ylbenzene-1,2-dicarboxylate
CID 19817771
ethyl 2,3-difluorobenzoate
CID 2761174
dihexyl 3-hydroxybenzene-1,2-dicarboxylate
CID 151135672
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
ethyl 2-(2-bromopropanoyl)-6-fluorobenzoate
CID 134644419
2,3-bis(butoxycarbonyl)benzenesulfonic acid
CID 140519483

Frequently Asked Questions

What is the IUPAC name of 2-O-butyl 1-O-ethyl 3-fluorobenzene-1,2-dicarboxylate?
The IUPAC name of 2-O-butyl 1-O-ethyl 3-fluorobenzene-1,2-dicarboxylate (CID 23502332) is 2-O-butyl 1-O-ethyl 3-fluorobenzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-butyl 1-O-ethyl 3-fluorobenzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-butyl 1-O-ethyl 3-fluorobenzene-1,2-dicarboxylate is CCCCOC(=O)c1c(F)cccc1C(=O)OCC.
What is the InChIKey of 2-O-butyl 1-O-ethyl 3-fluorobenzene-1,2-dicarboxylate?
The InChIKey is WTTZGNWVRSNVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO4/c1-3-5-9-19-14(17)12-10(13(16)18-4-2)7-6-8-11(12)15/h6-8H,3-5,9H2,1-2H3.
What are the key properties of 2-O-butyl 1-O-ethyl 3-fluorobenzene-1,2-dicarboxylate?
2-O-butyl 1-O-ethyl 3-fluorobenzene-1,2-dicarboxylate has a molecular weight of 268.28 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-butyl 1-O-ethyl 3-fluorobenzene-1,2-dicarboxylate is sourced from PubChem (CID 23502332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).