ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate

C26H24N2O6 — CID 10623831

About ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate

ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate (PubChem CID 10623831) has the molecular formula C26H24N2O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate
• PubChem CID: 10623831
• Molecular Formula: C26H24N2O6
• Molecular Weight: 460.49 g/mol
• Exact Mass: 460.16
• IUPAC Name: ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate
• SMILES: CCOC(=O)/C(C#N)=C\c1ccccc1OCCOc1ccccc1/C=C(/C#N)C(=O)OCC
• InChI: InChI=1S/C26H24N2O6/c1-3-31-25(29)21(17-27)15-19-9-5-7-11-23(19)33-13-14-34-24-12-8-6-10-20(24)16-22(18-28)26(30)32-4-2/h5-12,15-16H,3-4,13-14H2,1-2H3/b21-15-,22-16-
• InChIKey: IXQFIDMSGXUYJD-BMJUYKDLSA-N
• XLogP: 4.08
• TPSA: 118.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.49
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate?

The IUPAC name of ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate (CID 10623831) is ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate.

What is the SMILES notation for ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate?

The canonical SMILES for ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate is CCOC(=O)/C(C#N)=C\c1ccccc1OCCOc1ccccc1/C=C(/C#N)C(=O)OCC.

What is the InChIKey of ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate?

The InChIKey is IXQFIDMSGXUYJD-BMJUYKDLSA-N. The full InChI is InChI=1S/C26H24N2O6/c1-3-31-25(29)21(17-27)15-19-9-5-7-11-23(19)33-13-14-34-24-12-8-6-10-20(24)16-22(18-28)26(30)32-4-2/h5-12,15-16H,3-4,13-14H2,1-2H3/b21-15-,22-16-.

What are the key properties of ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate?

ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate has a molecular weight of 460.49 g/mol, XLogP of 4.08, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 10623831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).