dibutyl 4-fluorobenzene-1,2-dicarboxylate

C16H21FO4 — CID 23502472

IUPACdibutyl 4-fluorobenzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1ccc(F)cc1C(=O)OCCCC
InChIInChI=1S/C16H21FO4/c1-3-5-9-20-15(18)13-8-7-12(17)11-14(13)16(19)21-10-6-4-2/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyDPPCPQNHHCKGJT-UHFFFAOYSA-N
MW296.34 g/mol
LogP3.74
Rot. Bonds8

About dibutyl 4-fluorobenzene-1,2-dicarboxylate

dibutyl 4-fluorobenzene-1,2-dicarboxylate (PubChem CID 23502472) has the molecular formula C16H21FO4 and a molecular weight of 296.34 g/mol. Its IUPAC name is dibutyl 4-fluorobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedibutyl 4-fluorobenzene-1,2-dicarboxylate
PubChem CID23502472
Molecular FormulaC16H21FO4
Molecular Weight296.34 g/mol
Exact Mass296.14
IUPAC Namedibutyl 4-fluorobenzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1ccc(F)cc1C(=O)OCCCC
InChIInChI=1S/C16H21FO4/c1-3-5-9-20-15(18)13-8-7-12(17)11-14(13)16(19)21-10-6-4-2/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyDPPCPQNHHCKGJT-UHFFFAOYSA-N
XLogP3.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 53.74
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-bromo-5-fluorobenzoate
CID 112724264
icosyl 2,4-difluorobenzoate
CID 91723271
heptadecyl 2,5-difluorobenzoate
CID 91723296
lithium;butyl 5-fluoro-2-sulfamoylbenzoate;hydride
CID 174172441
hexyl 2-amino-5-fluorobenzoate
CID 63447240
dibutyl benzene-1,2-dicarboxylate
CID 69108201
propyl 2,5-difluorobenzoate
CID 43416946
2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate
CID 175702840
2-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate
CID 91720603
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
5-(2,5-difluorobenzoyl)oxypentyl 2,5-difluorobenzoate
CID 91716914
tritetradecyl benzene-1,2,4-tricarboxylate
CID 69497477

Frequently Asked Questions

What is the IUPAC name of dibutyl 4-fluorobenzene-1,2-dicarboxylate?
The IUPAC name of dibutyl 4-fluorobenzene-1,2-dicarboxylate (CID 23502472) is dibutyl 4-fluorobenzene-1,2-dicarboxylate.
What is the SMILES notation for dibutyl 4-fluorobenzene-1,2-dicarboxylate?
The canonical SMILES for dibutyl 4-fluorobenzene-1,2-dicarboxylate is CCCCOC(=O)c1ccc(F)cc1C(=O)OCCCC.
What is the InChIKey of dibutyl 4-fluorobenzene-1,2-dicarboxylate?
The InChIKey is DPPCPQNHHCKGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO4/c1-3-5-9-20-15(18)13-8-7-12(17)11-14(13)16(19)21-10-6-4-2/h7-8,11H,3-6,9-10H2,1-2H3.
What are the key properties of dibutyl 4-fluorobenzene-1,2-dicarboxylate?
dibutyl 4-fluorobenzene-1,2-dicarboxylate has a molecular weight of 296.34 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 4-fluorobenzene-1,2-dicarboxylate is sourced from PubChem (CID 23502472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).