(Z)-3-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile

C27H25IN2O4 — CID 126099651

About (Z)-3-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile

(Z)-3-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile (PubChem CID 126099651) has the molecular formula C27H25IN2O4 and a molecular weight of 568.41 g/mol. Its IUPAC name is (Z)-3-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
• PubChem CID: 126099651
• Molecular Formula: C27H25IN2O4
• Molecular Weight: 568.41 g/mol
• Exact Mass: 568.09
• IUPAC Name: (Z)-3-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
• SMILES: CCOc1cc(/C=C(/C#N)C(=O)N2CCOCC2)cc(I)c1OCc1ccc2ccccc2c1
• InChI: InChI=1S/C27H25IN2O4/c1-2-33-25-16-20(14-23(17-29)27(31)30-9-11-32-12-10-30)15-24(28)26(25)34-18-19-7-8-21-5-3-4-6-22(21)13-19/h3-8,13-16H,2,9-12,18H2,1H3/b23-14-
• InChIKey: YRLFIDXNCULPON-UCQKPKSFSA-N
• XLogP: 5.19
• TPSA: 71.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.41
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (Z)-3-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?

The IUPAC name of (Z)-3-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile (CID 126099651) is (Z)-3-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile.

What is the SMILES notation for (Z)-3-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?

The canonical SMILES for (Z)-3-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile is CCOc1cc(/C=C(/C#N)C(=O)N2CCOCC2)cc(I)c1OCc1ccc2ccccc2c1.

What is the InChIKey of (Z)-3-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?

The InChIKey is YRLFIDXNCULPON-UCQKPKSFSA-N. The full InChI is InChI=1S/C27H25IN2O4/c1-2-33-25-16-20(14-23(17-29)27(31)30-9-11-32-12-10-30)15-24(28)26(25)34-18-19-7-8-21-5-3-4-6-22(21)13-19/h3-8,13-16H,2,9-12,18H2,1H3/b23-14-.

What are the key properties of (Z)-3-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?

(Z)-3-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile has a molecular weight of 568.41 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 126099651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).