ethyl (E)-2-cyano-3-[3-ethoxy-4-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoyloxy]phenyl]prop-2-enoate

C29H35NO6 — CID 19237109

About ethyl (E)-2-cyano-3-[3-ethoxy-4-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoyloxy]phenyl]prop-2-enoate

ethyl (E)-2-cyano-3-[3-ethoxy-4-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoyloxy]phenyl]prop-2-enoate (PubChem CID 19237109) has the molecular formula C29H35NO6 and a molecular weight of 493.60 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[3-ethoxy-4-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoyloxy]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-2-cyano-3-[3-ethoxy-4-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoyloxy]phenyl]prop-2-enoate
• PubChem CID: 19237109
• Molecular Formula: C29H35NO6
• Molecular Weight: 493.60 g/mol
• Exact Mass: 493.25
• IUPAC Name: ethyl (E)-2-cyano-3-[3-ethoxy-4-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoyloxy]phenyl]prop-2-enoate
• SMILES: CCOC(=O)/C(C#N)=C/c1ccc(OC(=O)CCCOc2ccc(C(C)(C)CC)cc2)c(OCC)c1
• InChI: InChI=1S/C29H35NO6/c1-6-29(4,5)23-12-14-24(15-13-23)35-17-9-10-27(31)36-25-16-11-21(19-26(25)33-7-2)18-22(20-30)28(32)34-8-3/h11-16,18-19H,6-10,17H2,1-5H3/b22-18+
• InChIKey: AMQJGLZCAIVOKT-RELWKKBWSA-N
• XLogP: 6.01
• TPSA: 94.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.60
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[3-ethoxy-4-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoyloxy]phenyl]prop-2-enoate?

The IUPAC name of ethyl (E)-2-cyano-3-[3-ethoxy-4-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoyloxy]phenyl]prop-2-enoate (CID 19237109) is ethyl (E)-2-cyano-3-[3-ethoxy-4-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoyloxy]phenyl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-2-cyano-3-[3-ethoxy-4-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoyloxy]phenyl]prop-2-enoate?

The canonical SMILES for ethyl (E)-2-cyano-3-[3-ethoxy-4-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoyloxy]phenyl]prop-2-enoate is CCOC(=O)/C(C#N)=C/c1ccc(OC(=O)CCCOc2ccc(C(C)(C)CC)cc2)c(OCC)c1.

What is the InChIKey of ethyl (E)-2-cyano-3-[3-ethoxy-4-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoyloxy]phenyl]prop-2-enoate?

The InChIKey is AMQJGLZCAIVOKT-RELWKKBWSA-N. The full InChI is InChI=1S/C29H35NO6/c1-6-29(4,5)23-12-14-24(15-13-23)35-17-9-10-27(31)36-25-16-11-21(19-26(25)33-7-2)18-22(20-30)28(32)34-8-3/h11-16,18-19H,6-10,17H2,1-5H3/b22-18+.

What are the key properties of ethyl (E)-2-cyano-3-[3-ethoxy-4-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoyloxy]phenyl]prop-2-enoate?

ethyl (E)-2-cyano-3-[3-ethoxy-4-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoyloxy]phenyl]prop-2-enoate has a molecular weight of 493.60 g/mol, XLogP of 6.01, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-2-cyano-3-[3-ethoxy-4-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoyloxy]phenyl]prop-2-enoate is sourced from PubChem (CID 19237109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).