2-[2-[[3,5-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid

C21H18Cl4O5 — CID 173157158

About 2-[2-[[3,5-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid

2-[2-[[3,5-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid (PubChem CID 173157158) has the molecular formula C21H18Cl4O5 and a molecular weight of 492.18 g/mol. Its IUPAC name is 2-[2-[[3,5-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid.

Molecular Properties

• Compound Name: 2-[2-[[3,5-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid
• PubChem CID: 173157158
• Molecular Formula: C21H18Cl4O5
• Molecular Weight: 492.18 g/mol
• Exact Mass: 489.99
• IUPAC Name: 2-[2-[[3,5-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid
• SMILES: COC(C)=C(C(=O)O)c1ccccc1COc1cc(Cl)c(OCC=C(Cl)Cl)c(Cl)c1
• InChI: InChI=1S/C21H18Cl4O5/c1-12(28-2)19(21(26)27)15-6-4-3-5-13(15)11-30-14-9-16(22)20(17(23)10-14)29-8-7-18(24)25/h3-7,9-10H,8,11H2,1-2H3,(H,26,27)
• InChIKey: RGFIWSFKACLCKK-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.18
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3,5-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid?

The IUPAC name of 2-[2-[[3,5-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid (CID 173157158) is 2-[2-[[3,5-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid.

What is the SMILES notation for 2-[2-[[3,5-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid?

The canonical SMILES for 2-[2-[[3,5-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid is COC(C)=C(C(=O)O)c1ccccc1COc1cc(Cl)c(OCC=C(Cl)Cl)c(Cl)c1.

What is the InChIKey of 2-[2-[[3,5-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid?

The InChIKey is RGFIWSFKACLCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl4O5/c1-12(28-2)19(21(26)27)15-6-4-3-5-13(15)11-30-14-9-16(22)20(17(23)10-14)29-8-7-18(24)25/h3-7,9-10H,8,11H2,1-2H3,(H,26,27).

What are the key properties of 2-[2-[[3,5-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid?

2-[2-[[3,5-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid has a molecular weight of 492.18 g/mol, XLogP of 6.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3,5-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid is sourced from PubChem (CID 173157158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).