(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile

C23H22ClIN2O3 — CID 126377643

About (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile

(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile (PubChem CID 126377643) has the molecular formula C23H22ClIN2O3 and a molecular weight of 536.80 g/mol. Its IUPAC name is (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
• PubChem CID: 126377643
• Molecular Formula: C23H22ClIN2O3
• Molecular Weight: 536.80 g/mol
• Exact Mass: 536.04
• IUPAC Name: (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
• SMILES: CCOc1cc(/C=C(\C#N)C(=O)N2CCCC2)cc(I)c1OCc1ccccc1Cl
• InChI: InChI=1S/C23H22ClIN2O3/c1-2-29-21-13-16(11-18(14-26)23(28)27-9-5-6-10-27)12-20(25)22(21)30-15-17-7-3-4-8-19(17)24/h3-4,7-8,11-13H,2,5-6,9-10,15H2,1H3/b18-11+
• InChIKey: VLCOIGUXZWYBRX-WOJGMQOQSA-N
• XLogP: 5.45
• TPSA: 62.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.80
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?

The IUPAC name of (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile (CID 126377643) is (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?

The canonical SMILES for (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile is CCOc1cc(/C=C(\C#N)C(=O)N2CCCC2)cc(I)c1OCc1ccccc1Cl.

What is the InChIKey of (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?

The InChIKey is VLCOIGUXZWYBRX-WOJGMQOQSA-N. The full InChI is InChI=1S/C23H22ClIN2O3/c1-2-29-21-13-16(11-18(14-26)23(28)27-9-5-6-10-27)12-20(25)22(21)30-15-17-7-3-4-8-19(17)24/h3-4,7-8,11-13H,2,5-6,9-10,15H2,1H3/b18-11+.

What are the key properties of (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?

(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 536.80 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 126377643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).