prop-2-enyl 4-(1-benzofuran-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylate

C28H31NO9S — CID 4126425

About prop-2-enyl 4-(1-benzofuran-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylate

prop-2-enyl 4-(1-benzofuran-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 4126425) has the molecular formula C28H31NO9S and a molecular weight of 557.62 g/mol. Its IUPAC name is prop-2-enyl 4-(1-benzofuran-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 4-(1-benzofuran-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylate
• PubChem CID: 4126425
• Molecular Formula: C28H31NO9S
• Molecular Weight: 557.62 g/mol
• Exact Mass: 557.17
• IUPAC Name: prop-2-enyl 4-(1-benzofuran-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylate
• SMILES: C=CCOC(=O)C1=CC(c2coc3ccccc23)CC(OCCN(CCO)S(=O)(=O)c2ccc(OC)cc2)O1
• InChI: InChI=1S/C28H31NO9S/c1-3-15-36-28(31)26-17-20(24-19-37-25-7-5-4-6-23(24)25)18-27(38-26)35-16-13-29(12-14-30)39(32,33)22-10-8-21(34-2)9-11-22/h3-11,17,19-20,27,30H,1,12-16,18H2,2H3
• InChIKey: FBDSATQZDPMVAE-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 124.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.62
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-(1-benzofuran-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylate?

The IUPAC name of prop-2-enyl 4-(1-benzofuran-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylate (CID 4126425) is prop-2-enyl 4-(1-benzofuran-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylate.

What is the SMILES notation for prop-2-enyl 4-(1-benzofuran-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylate?

The canonical SMILES for prop-2-enyl 4-(1-benzofuran-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylate is C=CCOC(=O)C1=CC(c2coc3ccccc23)CC(OCCN(CCO)S(=O)(=O)c2ccc(OC)cc2)O1.

What is the InChIKey of prop-2-enyl 4-(1-benzofuran-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylate?

The InChIKey is FBDSATQZDPMVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO9S/c1-3-15-36-28(31)26-17-20(24-19-37-25-7-5-4-6-23(24)25)18-27(38-26)35-16-13-29(12-14-30)39(32,33)22-10-8-21(34-2)9-11-22/h3-11,17,19-20,27,30H,1,12-16,18H2,2H3.

What are the key properties of prop-2-enyl 4-(1-benzofuran-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylate?

prop-2-enyl 4-(1-benzofuran-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 557.62 g/mol, XLogP of 3.58, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 4-(1-benzofuran-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 4126425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).