methyl 4-[(E)-2-[2-(4-methoxyphenyl)-5-morpholin-4-yl-1-benzofuran-3-yl]ethenyl]benzoate

C29H27NO5 — CID 24819160

IUPACmethyl 4-[(E)-2-[2-(4-methoxyphenyl)-5-morpholin-4-yl-1-benzofuran-3-yl]ethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/c2c(-c3ccc(OC)cc3)oc3ccc(N4CCOCC4)cc23)cc1
InChIInChI=1S/C29H27NO5/c1-32-24-11-8-21(9-12-24)28-25(13-5-20-3-6-22(7-4-20)29(31)33-2)26-19-23(10-14-27(26)35-28)30-15-17-34-18-16-30/h3-14,19H,15-18H2,1-2H3/b13-5+
InChIKeyQSUAXYMLTVPZQT-WLRTZDKTSA-N
MW469.54 g/mol
LogP5.90
Rot. Bonds6

About methyl 4-[(E)-2-[2-(4-methoxyphenyl)-5-morpholin-4-yl-1-benzofuran-3-yl]ethenyl]benzoate

methyl 4-[(E)-2-[2-(4-methoxyphenyl)-5-morpholin-4-yl-1-benzofuran-3-yl]ethenyl]benzoate (PubChem CID 24819160) has the molecular formula C29H27NO5 and a molecular weight of 469.54 g/mol. Its IUPAC name is methyl 4-[(E)-2-[2-(4-methoxyphenyl)-5-morpholin-4-yl-1-benzofuran-3-yl]ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-2-[2-(4-methoxyphenyl)-5-morpholin-4-yl-1-benzofuran-3-yl]ethenyl]benzoate
PubChem CID24819160
Molecular FormulaC29H27NO5
Molecular Weight469.54 g/mol
Exact Mass469.19
IUPAC Namemethyl 4-[(E)-2-[2-(4-methoxyphenyl)-5-morpholin-4-yl-1-benzofuran-3-yl]ethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/c2c(-c3ccc(OC)cc3)oc3ccc(N4CCOCC4)cc23)cc1
InChIInChI=1S/C29H27NO5/c1-32-24-11-8-21(9-12-24)28-25(13-5-20-3-6-22(7-4-20)29(31)33-2)26-19-23(10-14-27(26)35-28)30-15-17-34-18-16-30/h3-14,19H,15-18H2,1-2H3/b13-5+
InChIKeyQSUAXYMLTVPZQT-WLRTZDKTSA-N
XLogP5.90
TPSA61.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-2-[2-(4-methoxyphenyl)-5-morpholin-4-yl-1-benzofuran-3-yl]ethenyl]benzoate?
The IUPAC name of methyl 4-[(E)-2-[2-(4-methoxyphenyl)-5-morpholin-4-yl-1-benzofuran-3-yl]ethenyl]benzoate (CID 24819160) is methyl 4-[(E)-2-[2-(4-methoxyphenyl)-5-morpholin-4-yl-1-benzofuran-3-yl]ethenyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-2-[2-(4-methoxyphenyl)-5-morpholin-4-yl-1-benzofuran-3-yl]ethenyl]benzoate?
The canonical SMILES for methyl 4-[(E)-2-[2-(4-methoxyphenyl)-5-morpholin-4-yl-1-benzofuran-3-yl]ethenyl]benzoate is COC(=O)c1ccc(/C=C/c2c(-c3ccc(OC)cc3)oc3ccc(N4CCOCC4)cc23)cc1.
What is the InChIKey of methyl 4-[(E)-2-[2-(4-methoxyphenyl)-5-morpholin-4-yl-1-benzofuran-3-yl]ethenyl]benzoate?
The InChIKey is QSUAXYMLTVPZQT-WLRTZDKTSA-N. The full InChI is InChI=1S/C29H27NO5/c1-32-24-11-8-21(9-12-24)28-25(13-5-20-3-6-22(7-4-20)29(31)33-2)26-19-23(10-14-27(26)35-28)30-15-17-34-18-16-30/h3-14,19H,15-18H2,1-2H3/b13-5+.
What are the key properties of methyl 4-[(E)-2-[2-(4-methoxyphenyl)-5-morpholin-4-yl-1-benzofuran-3-yl]ethenyl]benzoate?
methyl 4-[(E)-2-[2-(4-methoxyphenyl)-5-morpholin-4-yl-1-benzofuran-3-yl]ethenyl]benzoate has a molecular weight of 469.54 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-2-[2-(4-methoxyphenyl)-5-morpholin-4-yl-1-benzofuran-3-yl]ethenyl]benzoate is sourced from PubChem (CID 24819160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).