dibutyl 2-(4-methylphenyl)furan-3,4-dicarboxylate

C21H26O5 — CID 141236274

IUPACdibutyl 2-(4-methylphenyl)furan-3,4-dicarboxylate
SMILESCCCCOC(=O)c1coc(-c2ccc(C)cc2)c1C(=O)OCCCC
InChIInChI=1S/C21H26O5/c1-4-6-12-24-20(22)17-14-26-19(16-10-8-15(3)9-11-16)18(17)21(23)25-13-7-5-2/h8-11,14H,4-7,12-13H2,1-3H3
InChIKeyBRLNNJNRGYLCEG-UHFFFAOYSA-N
MW358.43 g/mol
LogP5.17
Rot. Bonds9

About dibutyl 2-(4-methylphenyl)furan-3,4-dicarboxylate

dibutyl 2-(4-methylphenyl)furan-3,4-dicarboxylate (PubChem CID 141236274) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is dibutyl 2-(4-methylphenyl)furan-3,4-dicarboxylate.

Molecular Properties

Compound Namedibutyl 2-(4-methylphenyl)furan-3,4-dicarboxylate
PubChem CID141236274
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Namedibutyl 2-(4-methylphenyl)furan-3,4-dicarboxylate
SMILESCCCCOC(=O)c1coc(-c2ccc(C)cc2)c1C(=O)OCCCC
InChIInChI=1S/C21H26O5/c1-4-6-12-24-20(22)17-14-26-19(16-10-8-15(3)9-11-16)18(17)21(23)25-13-7-5-2/h8-11,14H,4-7,12-13H2,1-3H3
InChIKeyBRLNNJNRGYLCEG-UHFFFAOYSA-N
XLogP5.17
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.43
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dibutyl 2-(3-methoxyphenyl)furan-3,4-dicarboxylate
CID 141236263
dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate
CID 90075553
tetraundecyl benzene-1,2,3,4-tetracarboxylate
CID 141409401
tetraoctyl benzene-1,2,3,4-tetracarboxylate
CID 68783223
dibutyl benzene-1,2-dicarboxylate
CID 69108201
triicosyl benzene-1,2,3-tricarboxylate
CID 90768714
2-O-butyl 1-O-ethyl 3-fluorobenzene-1,2-dicarboxylate
CID 23502332
nonyl 2-(4-methylphenyl)benzoate
CID 90306403
butyl 2-amino-4,5-diphenylfuran-3-carboxylate
CID 4738026
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
triacontyl 4-methylbenzoate
CID 151561667
dibutyl 3-propan-2-ylbenzene-1,2-dicarboxylate
CID 19817771

Frequently Asked Questions

What is the IUPAC name of dibutyl 2-(4-methylphenyl)furan-3,4-dicarboxylate?
The IUPAC name of dibutyl 2-(4-methylphenyl)furan-3,4-dicarboxylate (CID 141236274) is dibutyl 2-(4-methylphenyl)furan-3,4-dicarboxylate.
What is the SMILES notation for dibutyl 2-(4-methylphenyl)furan-3,4-dicarboxylate?
The canonical SMILES for dibutyl 2-(4-methylphenyl)furan-3,4-dicarboxylate is CCCCOC(=O)c1coc(-c2ccc(C)cc2)c1C(=O)OCCCC.
What is the InChIKey of dibutyl 2-(4-methylphenyl)furan-3,4-dicarboxylate?
The InChIKey is BRLNNJNRGYLCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O5/c1-4-6-12-24-20(22)17-14-26-19(16-10-8-15(3)9-11-16)18(17)21(23)25-13-7-5-2/h8-11,14H,4-7,12-13H2,1-3H3.
What are the key properties of dibutyl 2-(4-methylphenyl)furan-3,4-dicarboxylate?
dibutyl 2-(4-methylphenyl)furan-3,4-dicarboxylate has a molecular weight of 358.43 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-(4-methylphenyl)furan-3,4-dicarboxylate is sourced from PubChem (CID 141236274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).