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

C21H26O6 — CID 141236263

IUPACdibutyl 2-(3-methoxyphenyl)furan-3,4-dicarboxylate
SMILESCCCCOC(=O)c1coc(-c2cccc(OC)c2)c1C(=O)OCCCC
InChIInChI=1S/C21H26O6/c1-4-6-11-25-20(22)17-14-27-19(15-9-8-10-16(13-15)24-3)18(17)21(23)26-12-7-5-2/h8-10,13-14H,4-7,11-12H2,1-3H3
InChIKeyFRFSVHUDRWUXQF-UHFFFAOYSA-N
MW374.43 g/mol
LogP4.87
Rot. Bonds10

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

dibutyl 2-(3-methoxyphenyl)furan-3,4-dicarboxylate (PubChem CID 141236263) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is dibutyl 2-(3-methoxyphenyl)furan-3,4-dicarboxylate.

Molecular Properties

Compound Namedibutyl 2-(3-methoxyphenyl)furan-3,4-dicarboxylate
PubChem CID141236263
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Namedibutyl 2-(3-methoxyphenyl)furan-3,4-dicarboxylate
SMILESCCCCOC(=O)c1coc(-c2cccc(OC)c2)c1C(=O)OCCCC
InChIInChI=1S/C21H26O6/c1-4-6-11-25-20(22)17-14-27-19(15-9-8-10-16(13-15)24-3)18(17)21(23)26-12-7-5-2/h8-10,13-14H,4-7,11-12H2,1-3H3
InChIKeyFRFSVHUDRWUXQF-UHFFFAOYSA-N
XLogP4.87
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dibutyl 2-(4-methylphenyl)furan-3,4-dicarboxylate
CID 141236274
triicosyl benzene-1,2,3-tricarboxylate
CID 90768714
methane;pentyl 3-methoxybenzoate
CID 175424879
butyl (E)-3-[3-(3-methoxyphenyl)phenyl]prop-2-enoate
CID 102391690
dibutyl benzene-1,2-dicarboxylate
CID 69108201
dibutyl 3-propan-2-ylbenzene-1,2-dicarboxylate
CID 19817771
ethyl 5-(3-methoxyphenyl)-1,3-oxazole-4-carboxylate
CID 46942091
dihexyl 3-hydroxybenzene-1,2-dicarboxylate
CID 151135672
tetraoctyl benzene-1,2,3,4-tetracarboxylate
CID 68783223
tetraundecyl benzene-1,2,3,4-tetracarboxylate
CID 141409401
2-O-butyl 1-O-ethyl 3-fluorobenzene-1,2-dicarboxylate
CID 23502332
2,3-bis(butoxycarbonyl)benzenesulfonic acid
CID 140519483

Frequently Asked Questions

What is the IUPAC name of dibutyl 2-(3-methoxyphenyl)furan-3,4-dicarboxylate?
The IUPAC name of dibutyl 2-(3-methoxyphenyl)furan-3,4-dicarboxylate (CID 141236263) is dibutyl 2-(3-methoxyphenyl)furan-3,4-dicarboxylate.
What is the SMILES notation for dibutyl 2-(3-methoxyphenyl)furan-3,4-dicarboxylate?
The canonical SMILES for dibutyl 2-(3-methoxyphenyl)furan-3,4-dicarboxylate is CCCCOC(=O)c1coc(-c2cccc(OC)c2)c1C(=O)OCCCC.
What is the InChIKey of dibutyl 2-(3-methoxyphenyl)furan-3,4-dicarboxylate?
The InChIKey is FRFSVHUDRWUXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O6/c1-4-6-11-25-20(22)17-14-27-19(15-9-8-10-16(13-15)24-3)18(17)21(23)26-12-7-5-2/h8-10,13-14H,4-7,11-12H2,1-3H3.
What are the key properties of dibutyl 2-(3-methoxyphenyl)furan-3,4-dicarboxylate?
dibutyl 2-(3-methoxyphenyl)furan-3,4-dicarboxylate has a molecular weight of 374.43 g/mol, XLogP of 4.87, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-(3-methoxyphenyl)furan-3,4-dicarboxylate is sourced from PubChem (CID 141236263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).