methyl 6-butoxy-1-benzofuran-2-carboxylate

C14H16O4 — CID 70308418

IUPACmethyl 6-butoxy-1-benzofuran-2-carboxylate
SMILESCCCCOc1ccc2cc(C(=O)OC)oc2c1
InChIInChI=1S/C14H16O4/c1-3-4-7-17-11-6-5-10-8-13(14(15)16-2)18-12(10)9-11/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyZIFJRYDWBDOWLZ-UHFFFAOYSA-N
MW248.28 g/mol
LogP3.40
Rot. Bonds5

About methyl 6-butoxy-1-benzofuran-2-carboxylate

methyl 6-butoxy-1-benzofuran-2-carboxylate (PubChem CID 70308418) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl 6-butoxy-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-butoxy-1-benzofuran-2-carboxylate
PubChem CID70308418
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Namemethyl 6-butoxy-1-benzofuran-2-carboxylate
SMILESCCCCOc1ccc2cc(C(=O)OC)oc2c1
InChIInChI=1S/C14H16O4/c1-3-4-7-17-11-6-5-10-8-13(14(15)16-2)18-12(10)9-11/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyZIFJRYDWBDOWLZ-UHFFFAOYSA-N
XLogP3.40
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 53.40
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

methyl 6-(oxiran-2-ylmethoxy)-1-benzofuran-2-carboxylate
CID 146098589
methyl 6-(aminomethyl)-1-benzofuran-2-carboxylate
CID 84778259
5-butoxy-1-benzofuran-2-carboxylic acid
CID 67998736
3-acetyl-7-butoxychromen-2-one
CID 166072598
1-(6-ethoxy-1-benzofuran-2-yl)ethanone
CID 146562669
methyl 6-fluoro-1-benzofuran-2-carboxylate
CID 118988296
7-octoxy-2-oxochromene-3-carboxylic acid
CID 21182395
methyl 5-ethyl-1-benzofuran-2-carboxylate
CID 121014658
[3-(4-butoxyphenyl)-2-oxochromen-7-yl]oxymethyl propanoate
CID 153303627
ethyl 7-(3-chloropropoxy)-2-oxochromene-3-carboxylate
CID 168865434
(6-methoxy-1-benzofuran-2-carbonyl)oxymethylphosphonic acid
CID 150972159
3-(4-butoxyphenyl)-7-(hydroxymethoxy)chromen-2-one
CID 126606414

Frequently Asked Questions

What is the IUPAC name of methyl 6-butoxy-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 6-butoxy-1-benzofuran-2-carboxylate (CID 70308418) is methyl 6-butoxy-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 6-butoxy-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 6-butoxy-1-benzofuran-2-carboxylate is CCCCOc1ccc2cc(C(=O)OC)oc2c1.
What is the InChIKey of methyl 6-butoxy-1-benzofuran-2-carboxylate?
The InChIKey is ZIFJRYDWBDOWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-3-4-7-17-11-6-5-10-8-13(14(15)16-2)18-12(10)9-11/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of methyl 6-butoxy-1-benzofuran-2-carboxylate?
methyl 6-butoxy-1-benzofuran-2-carboxylate has a molecular weight of 248.28 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-butoxy-1-benzofuran-2-carboxylate is sourced from PubChem (CID 70308418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).