[4-[2-[4-[2-[4-[2-[4-(ethenoxymethoxymethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethyl]cyclohexyl]methyl prop-2-enoate

C38H38O4 — CID 20753651

About [4-[2-[4-[2-[4-[2-[4-(ethenoxymethoxymethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethyl]cyclohexyl]methyl prop-2-enoate

[4-[2-[4-[2-[4-[2-[4-(ethenoxymethoxymethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethyl]cyclohexyl]methyl prop-2-enoate (PubChem CID 20753651) has the molecular formula C38H38O4 and a molecular weight of 558.72 g/mol. Its IUPAC name is [4-[2-[4-[2-[4-[2-[4-(ethenoxymethoxymethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethyl]cyclohexyl]methyl prop-2-enoate.

Molecular Properties

• Compound Name: [4-[2-[4-[2-[4-[2-[4-(ethenoxymethoxymethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethyl]cyclohexyl]methyl prop-2-enoate
• PubChem CID: 20753651
• Molecular Formula: C38H38O4
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.28
• IUPAC Name: [4-[2-[4-[2-[4-[2-[4-(ethenoxymethoxymethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethyl]cyclohexyl]methyl prop-2-enoate
• SMILES: C=COCOCc1ccc(C#Cc2ccc(C#Cc3ccc(CCC4CCC(COC(=O)C=C)CC4)cc3)cc2)cc1
• InChI: InChI=1S/C38H38O4/c1-3-38(39)42-28-37-25-21-35(22-26-37)18-16-33-13-9-31(10-14-33)6-5-30-7-11-32(12-8-30)15-17-34-19-23-36(24-20-34)27-41-29-40-4-2/h3-4,7-14,19-20,23-24,35,37H,1-2,16,18,21-22,25-29H2
• InChIKey: NWRCPDWXPKAOTM-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[2-[4-[2-[4-(ethenoxymethoxymethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethyl]cyclohexyl]methyl prop-2-enoate?

The IUPAC name of [4-[2-[4-[2-[4-[2-[4-(ethenoxymethoxymethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethyl]cyclohexyl]methyl prop-2-enoate (CID 20753651) is [4-[2-[4-[2-[4-[2-[4-(ethenoxymethoxymethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethyl]cyclohexyl]methyl prop-2-enoate.

What is the SMILES notation for [4-[2-[4-[2-[4-[2-[4-(ethenoxymethoxymethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethyl]cyclohexyl]methyl prop-2-enoate?

The canonical SMILES for [4-[2-[4-[2-[4-[2-[4-(ethenoxymethoxymethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethyl]cyclohexyl]methyl prop-2-enoate is C=COCOCc1ccc(C#Cc2ccc(C#Cc3ccc(CCC4CCC(COC(=O)C=C)CC4)cc3)cc2)cc1.

What is the InChIKey of [4-[2-[4-[2-[4-[2-[4-(ethenoxymethoxymethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethyl]cyclohexyl]methyl prop-2-enoate?

The InChIKey is NWRCPDWXPKAOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38O4/c1-3-38(39)42-28-37-25-21-35(22-26-37)18-16-33-13-9-31(10-14-33)6-5-30-7-11-32(12-8-30)15-17-34-19-23-36(24-20-34)27-41-29-40-4-2/h3-4,7-14,19-20,23-24,35,37H,1-2,16,18,21-22,25-29H2.

What are the key properties of [4-[2-[4-[2-[4-[2-[4-(ethenoxymethoxymethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethyl]cyclohexyl]methyl prop-2-enoate?

[4-[2-[4-[2-[4-[2-[4-(ethenoxymethoxymethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethyl]cyclohexyl]methyl prop-2-enoate has a molecular weight of 558.72 g/mol, XLogP of 7.59, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[2-[4-[2-[4-(ethenoxymethoxymethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethyl]cyclohexyl]methyl prop-2-enoate is sourced from PubChem (CID 20753651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).