1-morpholin-4-yl-3-[7-(1-phenylethoxy)-1-benzofuran-2-yl]but-2-en-1-one

C24H25NO4 — CID 69069855

IUPAC1-morpholin-4-yl-3-[7-(1-phenylethoxy)-1-benzofuran-2-yl]but-2-en-1-one
SMILESCC(=CC(=O)N1CCOCC1)c1cc2cccc(OC(C)c3ccccc3)c2o1
InChIInChI=1S/C24H25NO4/c1-17(15-23(26)25-11-13-27-14-12-25)22-16-20-9-6-10-21(24(20)29-22)28-18(2)19-7-4-3-5-8-19/h3-10,15-16,18H,11-14H2,1-2H3
InChIKeyBCMUXLALPRNMNU-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.83
Rot. Bonds5

About 1-morpholin-4-yl-3-[7-(1-phenylethoxy)-1-benzofuran-2-yl]but-2-en-1-one

1-morpholin-4-yl-3-[7-(1-phenylethoxy)-1-benzofuran-2-yl]but-2-en-1-one (PubChem CID 69069855) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is 1-morpholin-4-yl-3-[7-(1-phenylethoxy)-1-benzofuran-2-yl]but-2-en-1-one.

Molecular Properties

Compound Name1-morpholin-4-yl-3-[7-(1-phenylethoxy)-1-benzofuran-2-yl]but-2-en-1-one
PubChem CID69069855
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name1-morpholin-4-yl-3-[7-(1-phenylethoxy)-1-benzofuran-2-yl]but-2-en-1-one
SMILESCC(=CC(=O)N1CCOCC1)c1cc2cccc(OC(C)c3ccccc3)c2o1
InChIInChI=1S/C24H25NO4/c1-17(15-23(26)25-11-13-27-14-12-25)22-16-20-9-6-10-21(24(20)29-22)28-18(2)19-7-4-3-5-8-19/h3-10,15-16,18H,11-14H2,1-2H3
InChIKeyBCMUXLALPRNMNU-UHFFFAOYSA-N
XLogP4.83
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-3-[7-(1-phenylethoxy)-1-benzofuran-2-yl]but-2-en-1-one?
The IUPAC name of 1-morpholin-4-yl-3-[7-(1-phenylethoxy)-1-benzofuran-2-yl]but-2-en-1-one (CID 69069855) is 1-morpholin-4-yl-3-[7-(1-phenylethoxy)-1-benzofuran-2-yl]but-2-en-1-one.
What is the SMILES notation for 1-morpholin-4-yl-3-[7-(1-phenylethoxy)-1-benzofuran-2-yl]but-2-en-1-one?
The canonical SMILES for 1-morpholin-4-yl-3-[7-(1-phenylethoxy)-1-benzofuran-2-yl]but-2-en-1-one is CC(=CC(=O)N1CCOCC1)c1cc2cccc(OC(C)c3ccccc3)c2o1.
What is the InChIKey of 1-morpholin-4-yl-3-[7-(1-phenylethoxy)-1-benzofuran-2-yl]but-2-en-1-one?
The InChIKey is BCMUXLALPRNMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4/c1-17(15-23(26)25-11-13-27-14-12-25)22-16-20-9-6-10-21(24(20)29-22)28-18(2)19-7-4-3-5-8-19/h3-10,15-16,18H,11-14H2,1-2H3.
What are the key properties of 1-morpholin-4-yl-3-[7-(1-phenylethoxy)-1-benzofuran-2-yl]but-2-en-1-one?
1-morpholin-4-yl-3-[7-(1-phenylethoxy)-1-benzofuran-2-yl]but-2-en-1-one has a molecular weight of 391.47 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-3-[7-(1-phenylethoxy)-1-benzofuran-2-yl]but-2-en-1-one is sourced from PubChem (CID 69069855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).