methyl 3-(4-methylidenehexoxy)-2-benzofuran-1-carboxylate

C17H20O4 — CID 138972196

IUPACmethyl 3-(4-methylidenehexoxy)-2-benzofuran-1-carboxylate
SMILESC=C(CC)CCCOc1oc(C(=O)OC)c2ccccc12
InChIInChI=1S/C17H20O4/c1-4-12(2)8-7-11-20-17-14-10-6-5-9-13(14)15(21-17)16(18)19-3/h5-6,9-10H,2,4,7-8,11H2,1,3H3
InChIKeyQGZCEBJDVRNQRY-UHFFFAOYSA-N
MW288.34 g/mol
LogP4.34
Rot. Bonds7

About methyl 3-(4-methylidenehexoxy)-2-benzofuran-1-carboxylate

methyl 3-(4-methylidenehexoxy)-2-benzofuran-1-carboxylate (PubChem CID 138972196) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is methyl 3-(4-methylidenehexoxy)-2-benzofuran-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-methylidenehexoxy)-2-benzofuran-1-carboxylate
PubChem CID138972196
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Namemethyl 3-(4-methylidenehexoxy)-2-benzofuran-1-carboxylate
SMILESC=C(CC)CCCOc1oc(C(=O)OC)c2ccccc12
InChIInChI=1S/C17H20O4/c1-4-12(2)8-7-11-20-17-14-10-6-5-9-13(14)15(21-17)16(18)19-3/h5-6,9-10H,2,4,7-8,11H2,1,3H3
InChIKeyQGZCEBJDVRNQRY-UHFFFAOYSA-N
XLogP4.34
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Benzofurancarboxylic acid, 5-methoxy-, ethyl ester
CID 521283
Methyl 1-benzofuran-2-carboxylate
CID 291153
4-Methoxyphenyl 1-benzofuran-2-carboxylate
CID 659898
Ethyl 1-benzofuran-2-carboxylate
CID 641368
Ethyl 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 2307798
2-Oxo-2-phenylethyl 1-benzofuran-2-carboxylate
CID 684686
2-(3,4-Dimethylphenyl)-2-oxoethyl 2-furoate
CID 882227
2-(4-Ethylphenyl)-2-oxoethyl 2-furoate
CID 7027628
[1-(1-Oxoisochromen-3-yl)cyclohexyl] furan-2-carboxylate
CID 44142579
Furan-2-carboxylic acid 2-oxo-2-phenyl-ethyl ester
CID 765658
Ethyl 3-methyl-1-benzofuran-2-carboxylate
CID 1208056
2-(2-Oxopropyl)phenyl 2-furoate
CID 655254

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methylidenehexoxy)-2-benzofuran-1-carboxylate?
The IUPAC name of methyl 3-(4-methylidenehexoxy)-2-benzofuran-1-carboxylate (CID 138972196) is methyl 3-(4-methylidenehexoxy)-2-benzofuran-1-carboxylate.
What is the SMILES notation for methyl 3-(4-methylidenehexoxy)-2-benzofuran-1-carboxylate?
The canonical SMILES for methyl 3-(4-methylidenehexoxy)-2-benzofuran-1-carboxylate is C=C(CC)CCCOc1oc(C(=O)OC)c2ccccc12.
What is the InChIKey of methyl 3-(4-methylidenehexoxy)-2-benzofuran-1-carboxylate?
The InChIKey is QGZCEBJDVRNQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-4-12(2)8-7-11-20-17-14-10-6-5-9-13(14)15(21-17)16(18)19-3/h5-6,9-10H,2,4,7-8,11H2,1,3H3.
What are the key properties of methyl 3-(4-methylidenehexoxy)-2-benzofuran-1-carboxylate?
methyl 3-(4-methylidenehexoxy)-2-benzofuran-1-carboxylate has a molecular weight of 288.34 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methylidenehexoxy)-2-benzofuran-1-carboxylate is sourced from PubChem (CID 138972196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).