[4-[(E)-[(E)-[3-ethoxy-4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;2-[4-(4-isocyanophenyl)phenoxy]ethyl prop-2-enoate

C66H69N3O14 — CID 172985150

About [4-[(E)-[(E)-[3-ethoxy-4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;2-[4-(4-isocyanophenyl)phenoxy]ethyl prop-2-enoate

[4-[(E)-[(E)-[3-ethoxy-4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;2-[4-(4-isocyanophenyl)phenoxy]ethyl prop-2-enoate (PubChem CID 172985150) has the molecular formula C66H69N3O14 and a molecular weight of 1128.28 g/mol. Its IUPAC name is [4-[(E)-[(E)-[3-ethoxy-4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;2-[4-(4-isocyanophenyl)phenoxy]ethyl prop-2-enoate.

Molecular Properties

• Compound Name: [4-[(E)-[(E)-[3-ethoxy-4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;2-[4-(4-isocyanophenyl)phenoxy]ethyl prop-2-enoate
• PubChem CID: 172985150
• Molecular Formula: C66H69N3O14
• Molecular Weight: 1128.28 g/mol
• Exact Mass: 1127.48
• IUPAC Name: [4-[(E)-[(E)-[3-ethoxy-4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;2-[4-(4-isocyanophenyl)phenoxy]ethyl prop-2-enoate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(OCOc2ccc(/C=N/N=C/c3ccc(OC(=O)c4ccc(OCCCCCCOC(=O)C=C)cc4)cc3)cc2OCC)cc1.[C-]#[N+]c1ccc(-c2ccc(OCCOC(=O)C=C)cc2)cc1
• InChI: InChI=1S/C48H54N2O11.C18H15NO3/c1-4-46(51)57-31-13-9-7-11-29-55-40-22-18-39(19-23-40)48(53)61-43-20-15-37(16-21-43)34-49-50-35-38-17-28-44(45(33-38)54-6-3)60-36-59-42-26-24-41(25-27-42)56-30-12-8-10-14-32-58-47(52)5-2;1-3-18(20)22-13-12-21-17-10-6-15(7-11-17)14-4-8-16(19-2)9-5-14/h4-5,15-28,33-35H,1-2,6-14,29-32,36H2,3H3;3-11H,1,12-13H2/b49-34+,50-35+
• InChIKey: XNARHJJGBDAPRK-IRGMGSAXSA-N
• XLogP: 13.52
• TPSA: 189.66 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 35
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1128.28
LogP ≤ 5	13.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[(E)-[3-ethoxy-4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;2-[4-(4-isocyanophenyl)phenoxy]ethyl prop-2-enoate?

The IUPAC name of [4-[(E)-[(E)-[3-ethoxy-4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;2-[4-(4-isocyanophenyl)phenoxy]ethyl prop-2-enoate (CID 172985150) is [4-[(E)-[(E)-[3-ethoxy-4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;2-[4-(4-isocyanophenyl)phenoxy]ethyl prop-2-enoate.

What is the SMILES notation for [4-[(E)-[(E)-[3-ethoxy-4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;2-[4-(4-isocyanophenyl)phenoxy]ethyl prop-2-enoate?

The canonical SMILES for [4-[(E)-[(E)-[3-ethoxy-4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;2-[4-(4-isocyanophenyl)phenoxy]ethyl prop-2-enoate is C=CC(=O)OCCCCCCOc1ccc(OCOc2ccc(/C=N/N=C/c3ccc(OC(=O)c4ccc(OCCCCCCOC(=O)C=C)cc4)cc3)cc2OCC)cc1.[C-]#[N+]c1ccc(-c2ccc(OCCOC(=O)C=C)cc2)cc1.

What is the InChIKey of [4-[(E)-[(E)-[3-ethoxy-4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;2-[4-(4-isocyanophenyl)phenoxy]ethyl prop-2-enoate?

The InChIKey is XNARHJJGBDAPRK-IRGMGSAXSA-N. The full InChI is InChI=1S/C48H54N2O11.C18H15NO3/c1-4-46(51)57-31-13-9-7-11-29-55-40-22-18-39(19-23-40)48(53)61-43-20-15-37(16-21-43)34-49-50-35-38-17-28-44(45(33-38)54-6-3)60-36-59-42-26-24-41(25-27-42)56-30-12-8-10-14-32-58-47(52)5-2;1-3-18(20)22-13-12-21-17-10-6-15(7-11-17)14-4-8-16(19-2)9-5-14/h4-5,15-28,33-35H,1-2,6-14,29-32,36H2,3H3;3-11H,1,12-13H2/b49-34+,50-35+;.

What are the key properties of [4-[(E)-[(E)-[3-ethoxy-4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;2-[4-(4-isocyanophenyl)phenoxy]ethyl prop-2-enoate?

[4-[(E)-[(E)-[3-ethoxy-4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;2-[4-(4-isocyanophenyl)phenoxy]ethyl prop-2-enoate has a molecular weight of 1128.28 g/mol, XLogP of 13.52, 35 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-[(E)-[3-ethoxy-4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;2-[4-(4-isocyanophenyl)phenoxy]ethyl prop-2-enoate is sourced from PubChem (CID 172985150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).