[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate

C22H23NO7 — CID 2456625

IUPAC[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc2oc(C(=O)OCC(=O)NCc3ccc(OC)c(OC)c3)c(C)c2c1
InChIInChI=1S/C22H23NO7/c1-13-16-10-15(26-2)6-8-17(16)30-21(13)22(25)29-12-20(24)23-11-14-5-7-18(27-3)19(9-14)28-4/h5-10H,11-12H2,1-4H3,(H,23,24)
InChIKeyPDLVJXYHNUWVAU-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.24
Rot. Bonds8

About [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate

[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 2456625) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
PubChem CID2456625
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc2oc(C(=O)OCC(=O)NCc3ccc(OC)c(OC)c3)c(C)c2c1
InChIInChI=1S/C22H23NO7/c1-13-16-10-15(26-2)6-8-17(16)30-21(13)22(25)29-12-20(24)23-11-14-5-7-18(27-3)19(9-14)28-4/h5-10H,11-12H2,1-4H3,(H,23,24)
InChIKeyPDLVJXYHNUWVAU-UHFFFAOYSA-N
XLogP3.24
TPSA96.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate (CID 2456625) is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate is COc1ccc2oc(C(=O)OCC(=O)NCc3ccc(OC)c(OC)c3)c(C)c2c1.
What is the InChIKey of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is PDLVJXYHNUWVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO7/c1-13-16-10-15(26-2)6-8-17(16)30-21(13)22(25)29-12-20(24)23-11-14-5-7-18(27-3)19(9-14)28-4/h5-10H,11-12H2,1-4H3,(H,23,24).
What are the key properties of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 413.43 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 2456625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).