methyl 2-(3,4-dimethoxyphenyl)-7-methoxy-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate

C23H26O8 — CID 3776337

IUPACmethyl 2-(3,4-dimethoxyphenyl)-7-methoxy-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate
SMILESCOC(=O)CCc1cc(OC)c2c(c1)C(C(=O)OC)C(c1ccc(OC)c(OC)c1)O2
InChIInChI=1S/C23H26O8/c1-26-16-8-7-14(12-17(16)27-2)21-20(23(25)30-5)15-10-13(6-9-19(24)29-4)11-18(28-3)22(15)31-21/h7-8,10-12,20-21H,6,9H2,1-5H3
InChIKeyVYPDDYLRLTWJLX-UHFFFAOYSA-N
MW430.45 g/mol
LogP3.21
Rot. Bonds8

About methyl 2-(3,4-dimethoxyphenyl)-7-methoxy-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate

methyl 2-(3,4-dimethoxyphenyl)-7-methoxy-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate (PubChem CID 3776337) has the molecular formula C23H26O8 and a molecular weight of 430.45 g/mol. Its IUPAC name is methyl 2-(3,4-dimethoxyphenyl)-7-methoxy-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3,4-dimethoxyphenyl)-7-methoxy-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate
PubChem CID3776337
Molecular FormulaC23H26O8
Molecular Weight430.45 g/mol
Exact Mass430.16
IUPAC Namemethyl 2-(3,4-dimethoxyphenyl)-7-methoxy-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate
SMILESCOC(=O)CCc1cc(OC)c2c(c1)C(C(=O)OC)C(c1ccc(OC)c(OC)c1)O2
InChIInChI=1S/C23H26O8/c1-26-16-8-7-14(12-17(16)27-2)21-20(23(25)30-5)15-10-13(6-9-19(24)29-4)11-18(28-3)22(15)31-21/h7-8,10-12,20-21H,6,9H2,1-5H3
InChIKeyVYPDDYLRLTWJLX-UHFFFAOYSA-N
XLogP3.21
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dimethoxyphenyl)-7-methoxy-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate?
The IUPAC name of methyl 2-(3,4-dimethoxyphenyl)-7-methoxy-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate (CID 3776337) is methyl 2-(3,4-dimethoxyphenyl)-7-methoxy-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl 2-(3,4-dimethoxyphenyl)-7-methoxy-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl 2-(3,4-dimethoxyphenyl)-7-methoxy-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate is COC(=O)CCc1cc(OC)c2c(c1)C(C(=O)OC)C(c1ccc(OC)c(OC)c1)O2.
What is the InChIKey of methyl 2-(3,4-dimethoxyphenyl)-7-methoxy-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate?
The InChIKey is VYPDDYLRLTWJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O8/c1-26-16-8-7-14(12-17(16)27-2)21-20(23(25)30-5)15-10-13(6-9-19(24)29-4)11-18(28-3)22(15)31-21/h7-8,10-12,20-21H,6,9H2,1-5H3.
What are the key properties of methyl 2-(3,4-dimethoxyphenyl)-7-methoxy-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate?
methyl 2-(3,4-dimethoxyphenyl)-7-methoxy-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate has a molecular weight of 430.45 g/mol, XLogP of 3.21, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dimethoxyphenyl)-7-methoxy-5-(3-methoxy-3-oxopropyl)-2,3-dihydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 3776337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).