4-[3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(3-methylphenyl)-1-benzofuran-5-yl]morpholine

C28H27NO3 — CID 24747907

IUPAC4-[3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(3-methylphenyl)-1-benzofuran-5-yl]morpholine
SMILESCOc1ccc(/C=C/c2c(-c3cccc(C)c3)oc3ccc(N4CCOCC4)cc23)cc1
InChIInChI=1S/C28H27NO3/c1-20-4-3-5-22(18-20)28-25(12-8-21-6-10-24(30-2)11-7-21)26-19-23(9-13-27(26)32-28)29-14-16-31-17-15-29/h3-13,18-19H,14-17H2,1-2H3/b12-8+
InChIKeyCWEQXJWFCBHMCF-XYOKQWHBSA-N
MW425.53 g/mol
LogP6.42
Rot. Bonds5

About 4-[3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(3-methylphenyl)-1-benzofuran-5-yl]morpholine

4-[3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(3-methylphenyl)-1-benzofuran-5-yl]morpholine (PubChem CID 24747907) has the molecular formula C28H27NO3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 4-[3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(3-methylphenyl)-1-benzofuran-5-yl]morpholine.

Molecular Properties

Compound Name4-[3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(3-methylphenyl)-1-benzofuran-5-yl]morpholine
PubChem CID24747907
Molecular FormulaC28H27NO3
Molecular Weight425.53 g/mol
Exact Mass425.20
IUPAC Name4-[3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(3-methylphenyl)-1-benzofuran-5-yl]morpholine
SMILESCOc1ccc(/C=C/c2c(-c3cccc(C)c3)oc3ccc(N4CCOCC4)cc23)cc1
InChIInChI=1S/C28H27NO3/c1-20-4-3-5-22(18-20)28-25(12-8-21-6-10-24(30-2)11-7-21)26-19-23(9-13-27(26)32-28)29-14-16-31-17-15-29/h3-13,18-19H,14-17H2,1-2H3/b12-8+
InChIKeyCWEQXJWFCBHMCF-XYOKQWHBSA-N
XLogP6.42
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(3-methylphenyl)-1-benzofuran-5-yl]morpholine?
The IUPAC name of 4-[3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(3-methylphenyl)-1-benzofuran-5-yl]morpholine (CID 24747907) is 4-[3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(3-methylphenyl)-1-benzofuran-5-yl]morpholine.
What is the SMILES notation for 4-[3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(3-methylphenyl)-1-benzofuran-5-yl]morpholine?
The canonical SMILES for 4-[3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(3-methylphenyl)-1-benzofuran-5-yl]morpholine is COc1ccc(/C=C/c2c(-c3cccc(C)c3)oc3ccc(N4CCOCC4)cc23)cc1.
What is the InChIKey of 4-[3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(3-methylphenyl)-1-benzofuran-5-yl]morpholine?
The InChIKey is CWEQXJWFCBHMCF-XYOKQWHBSA-N. The full InChI is InChI=1S/C28H27NO3/c1-20-4-3-5-22(18-20)28-25(12-8-21-6-10-24(30-2)11-7-21)26-19-23(9-13-27(26)32-28)29-14-16-31-17-15-29/h3-13,18-19H,14-17H2,1-2H3/b12-8+.
What are the key properties of 4-[3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(3-methylphenyl)-1-benzofuran-5-yl]morpholine?
4-[3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(3-methylphenyl)-1-benzofuran-5-yl]morpholine has a molecular weight of 425.53 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(3-methylphenyl)-1-benzofuran-5-yl]morpholine is sourced from PubChem (CID 24747907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).