2-[[7-acetamido-6-[2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid

C33H32ClNO9 — CID 18888124

About 2-[[7-acetamido-6-[2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid

2-[[7-acetamido-6-[2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid (PubChem CID 18888124) has the molecular formula C33H32ClNO9 and a molecular weight of 622.07 g/mol. Its IUPAC name is 2-[[7-acetamido-6-[2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[[7-acetamido-6-[2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
• PubChem CID: 18888124
• Molecular Formula: C33H32ClNO9
• Molecular Weight: 622.07 g/mol
• Exact Mass: 621.18
• IUPAC Name: 2-[[7-acetamido-6-[2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
• SMILES: CC(=O)NC1C(Oc2ccccc2/C=C/C(=O)c2ccc(Cl)cc2)OC2COC(c3ccccc3)OC2C1OC(C)C(=O)O
• InChI: InChI=1S/C33H32ClNO9/c1-19(31(38)39)41-30-28(35-20(2)36)33(43-27-18-40-32(44-29(27)30)23-9-4-3-5-10-23)42-26-11-7-6-8-22(26)14-17-25(37)21-12-15-24(34)16-13-21/h3-17,19,27-30,32-33H,18H2,1-2H3,(H,35,36)(H,38,39)/b17-14+
• InChIKey: OJWOFRUGDGDMHV-SAPNQHFASA-N
• XLogP: 4.82
• TPSA: 129.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.07
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[7-acetamido-6-[2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid?

The IUPAC name of 2-[[7-acetamido-6-[2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid (CID 18888124) is 2-[[7-acetamido-6-[2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid.

What is the SMILES notation for 2-[[7-acetamido-6-[2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid?

The canonical SMILES for 2-[[7-acetamido-6-[2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid is CC(=O)NC1C(Oc2ccccc2/C=C/C(=O)c2ccc(Cl)cc2)OC2COC(c3ccccc3)OC2C1OC(C)C(=O)O.

What is the InChIKey of 2-[[7-acetamido-6-[2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid?

The InChIKey is OJWOFRUGDGDMHV-SAPNQHFASA-N. The full InChI is InChI=1S/C33H32ClNO9/c1-19(31(38)39)41-30-28(35-20(2)36)33(43-27-18-40-32(44-29(27)30)23-9-4-3-5-10-23)42-26-11-7-6-8-22(26)14-17-25(37)21-12-15-24(34)16-13-21/h3-17,19,27-30,32-33H,18H2,1-2H3,(H,35,36)(H,38,39)/b17-14+.

What are the key properties of 2-[[7-acetamido-6-[2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid?

2-[[7-acetamido-6-[2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid has a molecular weight of 622.07 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-acetamido-6-[2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid is sourced from PubChem (CID 18888124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).