methyl 7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-carboxylate

C13H16O4 — CID 59560140

IUPACmethyl 7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1cc2c(c(OC)c1)OC(C)(C)C2
InChIInChI=1S/C13H16O4/c1-13(2)7-9-5-8(12(14)16-4)6-10(15-3)11(9)17-13/h5-6H,7H2,1-4H3
InChIKeyRBRODOWDPMAGKH-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.20
Rot. Bonds2

About methyl 7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-carboxylate

methyl 7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-carboxylate (PubChem CID 59560140) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-carboxylate
PubChem CID59560140
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl 7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1cc2c(c(OC)c1)OC(C)(C)C2
InChIInChI=1S/C13H16O4/c1-13(2)7-9-5-8(12(14)16-4)6-10(15-3)11(9)17-13/h5-6H,7H2,1-4H3
InChIKeyRBRODOWDPMAGKH-UHFFFAOYSA-N
XLogP2.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-carboxylate?
The IUPAC name of methyl 7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-carboxylate (CID 59560140) is methyl 7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-carboxylate.
What is the SMILES notation for methyl 7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-carboxylate?
The canonical SMILES for methyl 7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-carboxylate is COC(=O)c1cc2c(c(OC)c1)OC(C)(C)C2.
What is the InChIKey of methyl 7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-carboxylate?
The InChIKey is RBRODOWDPMAGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-13(2)7-9-5-8(12(14)16-4)6-10(15-3)11(9)17-13/h5-6H,7H2,1-4H3.
What are the key properties of methyl 7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-carboxylate?
methyl 7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-carboxylate is sourced from PubChem (CID 59560140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).