propyl 2-(4-methoxyphenyl)-5-(6-methoxy-3-pyridinyl)-1-benzofuran-3-carboxylate

C25H23NO5 — CID 24818794

IUPACpropyl 2-(4-methoxyphenyl)-5-(6-methoxy-3-pyridinyl)-1-benzofuran-3-carboxylate
SMILESCCCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(-c3ccc(OC)nc3)cc12
InChIInChI=1S/C25H23NO5/c1-4-13-30-25(27)23-20-14-17(18-8-12-22(29-3)26-15-18)7-11-21(20)31-24(23)16-5-9-19(28-2)10-6-16/h5-12,14-15H,4,13H2,1-3H3
InChIKeyXNALBZAKYSASAR-UHFFFAOYSA-N
MW417.46 g/mol
LogP5.75
Rot. Bonds7

About propyl 2-(4-methoxyphenyl)-5-(6-methoxy-3-pyridinyl)-1-benzofuran-3-carboxylate

propyl 2-(4-methoxyphenyl)-5-(6-methoxy-3-pyridinyl)-1-benzofuran-3-carboxylate (PubChem CID 24818794) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is propyl 2-(4-methoxyphenyl)-5-(6-methoxy-3-pyridinyl)-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namepropyl 2-(4-methoxyphenyl)-5-(6-methoxy-3-pyridinyl)-1-benzofuran-3-carboxylate
PubChem CID24818794
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Namepropyl 2-(4-methoxyphenyl)-5-(6-methoxy-3-pyridinyl)-1-benzofuran-3-carboxylate
SMILESCCCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(-c3ccc(OC)nc3)cc12
InChIInChI=1S/C25H23NO5/c1-4-13-30-25(27)23-20-14-17(18-8-12-22(29-3)26-15-18)7-11-21(20)31-24(23)16-5-9-19(28-2)10-6-16/h5-12,14-15H,4,13H2,1-3H3
InChIKeyXNALBZAKYSASAR-UHFFFAOYSA-N
XLogP5.75
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.46
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propyl 2-(4-methoxyphenyl)-5-(6-methoxy-3-pyridinyl)-1-benzofuran-3-carboxylate?
The IUPAC name of propyl 2-(4-methoxyphenyl)-5-(6-methoxy-3-pyridinyl)-1-benzofuran-3-carboxylate (CID 24818794) is propyl 2-(4-methoxyphenyl)-5-(6-methoxy-3-pyridinyl)-1-benzofuran-3-carboxylate.
What is the SMILES notation for propyl 2-(4-methoxyphenyl)-5-(6-methoxy-3-pyridinyl)-1-benzofuran-3-carboxylate?
The canonical SMILES for propyl 2-(4-methoxyphenyl)-5-(6-methoxy-3-pyridinyl)-1-benzofuran-3-carboxylate is CCCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(-c3ccc(OC)nc3)cc12.
What is the InChIKey of propyl 2-(4-methoxyphenyl)-5-(6-methoxy-3-pyridinyl)-1-benzofuran-3-carboxylate?
The InChIKey is XNALBZAKYSASAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5/c1-4-13-30-25(27)23-20-14-17(18-8-12-22(29-3)26-15-18)7-11-21(20)31-24(23)16-5-9-19(28-2)10-6-16/h5-12,14-15H,4,13H2,1-3H3.
What are the key properties of propyl 2-(4-methoxyphenyl)-5-(6-methoxy-3-pyridinyl)-1-benzofuran-3-carboxylate?
propyl 2-(4-methoxyphenyl)-5-(6-methoxy-3-pyridinyl)-1-benzofuran-3-carboxylate has a molecular weight of 417.46 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(4-methoxyphenyl)-5-(6-methoxy-3-pyridinyl)-1-benzofuran-3-carboxylate is sourced from PubChem (CID 24818794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).