2-(2,6-dichlorophenoxy)ethyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate

C21H22Cl2N2O3 — CID 7897981

About 2-(2,6-dichlorophenoxy)ethyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate

2-(2,6-dichlorophenoxy)ethyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate (PubChem CID 7897981) has the molecular formula C21H22Cl2N2O3 and a molecular weight of 421.32 g/mol. Its IUPAC name is 2-(2,6-dichlorophenoxy)ethyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate.

Molecular Properties

• Compound Name: 2-(2,6-dichlorophenoxy)ethyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
• PubChem CID: 7897981
• Molecular Formula: C21H22Cl2N2O3
• Molecular Weight: 421.32 g/mol
• Exact Mass: 420.10
• IUPAC Name: 2-(2,6-dichlorophenoxy)ethyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
• SMILES: CCCn1c(C)cc(/C=C(\C#N)C(=O)OCCOc2c(Cl)cccc2Cl)c1C
• InChI: InChI=1S/C21H22Cl2N2O3/c1-4-8-25-14(2)11-16(15(25)3)12-17(13-24)21(26)28-10-9-27-20-18(22)6-5-7-19(20)23/h5-7,11-12H,4,8-10H2,1-3H3/b17-12+
• InChIKey: GYAZCGXPFFJPGX-SFQUDFHCSA-N
• XLogP: 5.35
• TPSA: 64.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.32
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenoxy)ethyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?

The IUPAC name of 2-(2,6-dichlorophenoxy)ethyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate (CID 7897981) is 2-(2,6-dichlorophenoxy)ethyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate.

What is the SMILES notation for 2-(2,6-dichlorophenoxy)ethyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?

The canonical SMILES for 2-(2,6-dichlorophenoxy)ethyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate is CCCn1c(C)cc(/C=C(\C#N)C(=O)OCCOc2c(Cl)cccc2Cl)c1C.

What is the InChIKey of 2-(2,6-dichlorophenoxy)ethyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?

The InChIKey is GYAZCGXPFFJPGX-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H22Cl2N2O3/c1-4-8-25-14(2)11-16(15(25)3)12-17(13-24)21(26)28-10-9-27-20-18(22)6-5-7-19(20)23/h5-7,11-12H,4,8-10H2,1-3H3/b17-12+.

What are the key properties of 2-(2,6-dichlorophenoxy)ethyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?

2-(2,6-dichlorophenoxy)ethyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate has a molecular weight of 421.32 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dichlorophenoxy)ethyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate is sourced from PubChem (CID 7897981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).