3-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid

C21H25NO5 — CID 126795276

IUPAC3-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid
SMILESCCc1oc2ccccc2c1C=CC(=O)N(CCC(=O)O)C1CCOCC1
InChIInChI=1S/C21H25NO5/c1-2-18-17(16-5-3-4-6-19(16)27-18)7-8-20(23)22(12-9-21(24)25)15-10-13-26-14-11-15/h3-8,15H,2,9-14H2,1H3,(H,24,25)
InChIKeyWFMFDEADKUTYOZ-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.49
Rot. Bonds7

About 3-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid

3-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid (PubChem CID 126795276) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 3-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid
PubChem CID126795276
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name3-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid
SMILESCCc1oc2ccccc2c1C=CC(=O)N(CCC(=O)O)C1CCOCC1
InChIInChI=1S/C21H25NO5/c1-2-18-17(16-5-3-4-6-19(16)27-18)7-8-20(23)22(12-9-21(24)25)15-10-13-26-14-11-15/h3-8,15H,2,9-14H2,1H3,(H,24,25)
InChIKeyWFMFDEADKUTYOZ-UHFFFAOYSA-N
XLogP3.49
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid?
The IUPAC name of 3-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid (CID 126795276) is 3-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid is CCc1oc2ccccc2c1C=CC(=O)N(CCC(=O)O)C1CCOCC1.
What is the InChIKey of 3-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid?
The InChIKey is WFMFDEADKUTYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-2-18-17(16-5-3-4-6-19(16)27-18)7-8-20(23)22(12-9-21(24)25)15-10-13-26-14-11-15/h3-8,15H,2,9-14H2,1H3,(H,24,25).
What are the key properties of 3-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid?
3-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid has a molecular weight of 371.43 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid is sourced from PubChem (CID 126795276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).