[5-chloro-2-hydroxy-4-[[4-[2-hydroxy-1-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethenoxy]phenyl]methylideneamino]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;ethane

C46H52ClNO11 — CID 145232339

About [5-chloro-2-hydroxy-4-[[4-[2-hydroxy-1-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethenoxy]phenyl]methylideneamino]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;ethane

[5-chloro-2-hydroxy-4-[[4-[2-hydroxy-1-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethenoxy]phenyl]methylideneamino]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;ethane (PubChem CID 145232339) has the molecular formula C46H52ClNO11 and a molecular weight of 830.37 g/mol. Its IUPAC name is [5-chloro-2-hydroxy-4-[[4-[2-hydroxy-1-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethenoxy]phenyl]methylideneamino]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;ethane.

Molecular Properties

• Compound Name: [5-chloro-2-hydroxy-4-[[4-[2-hydroxy-1-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethenoxy]phenyl]methylideneamino]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;ethane
• PubChem CID: 145232339
• Molecular Formula: C46H52ClNO11
• Molecular Weight: 830.37 g/mol
• Exact Mass: 829.32
• IUPAC Name: [5-chloro-2-hydroxy-4-[[4-[2-hydroxy-1-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethenoxy]phenyl]methylideneamino]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;ethane
• SMILES: C=CC(=O)OCCCCOc1ccc(C(=O)Oc2cc(Cl)c(/N=C/c3ccc(OC(=CO)c4ccc(OCCCCOC(=O)C=C)cc4)cc3)cc2O)cc1.CC.CC
• InChI: InChI=1S/C42H40ClNO11.2C2H6/c1-3-40(47)52-23-7-5-21-50-32-17-11-30(12-18-32)39(28-45)54-34-15-9-29(10-16-34)27-44-36-26-37(46)38(25-35(36)43)55-42(49)31-13-19-33(20-14-31)51-22-6-8-24-53-41(48)4-2;2*1-2/h3-4,9-20,25-28,45-46H,1-2,5-8,21-24H2;2*1-2H3/b39-28?,44-27+
• InChIKey: IVEZZXDYJQQQTP-QFZFOSMRSA-N
• XLogP: 10.78
• TPSA: 159.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.37
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 [5-chloro-2-hydroxy-4-[[4-[2-hydroxy-1-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethenoxy]phenyl]methylideneamino]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;ethane?

The IUPAC name of [5-chloro-2-hydroxy-4-[[4-[2-hydroxy-1-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethenoxy]phenyl]methylideneamino]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;ethane (CID 145232339) is [5-chloro-2-hydroxy-4-[[4-[2-hydroxy-1-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethenoxy]phenyl]methylideneamino]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;ethane.

What is the SMILES notation for [5-chloro-2-hydroxy-4-[[4-[2-hydroxy-1-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethenoxy]phenyl]methylideneamino]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;ethane?

The canonical SMILES for [5-chloro-2-hydroxy-4-[[4-[2-hydroxy-1-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethenoxy]phenyl]methylideneamino]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;ethane is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2cc(Cl)c(/N=C/c3ccc(OC(=CO)c4ccc(OCCCCOC(=O)C=C)cc4)cc3)cc2O)cc1.CC.CC.

What is the InChIKey of [5-chloro-2-hydroxy-4-[[4-[2-hydroxy-1-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethenoxy]phenyl]methylideneamino]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;ethane?

The InChIKey is IVEZZXDYJQQQTP-QFZFOSMRSA-N. The full InChI is InChI=1S/C42H40ClNO11.2C2H6/c1-3-40(47)52-23-7-5-21-50-32-17-11-30(12-18-32)39(28-45)54-34-15-9-29(10-16-34)27-44-36-26-37(46)38(25-35(36)43)55-42(49)31-13-19-33(20-14-31)51-22-6-8-24-53-41(48)4-2;2*1-2/h3-4,9-20,25-28,45-46H,1-2,5-8,21-24H2;2*1-2H3/b39-28?,44-27+;;.

What are the key properties of [5-chloro-2-hydroxy-4-[[4-[2-hydroxy-1-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethenoxy]phenyl]methylideneamino]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;ethane?

[5-chloro-2-hydroxy-4-[[4-[2-hydroxy-1-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethenoxy]phenyl]methylideneamino]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;ethane has a molecular weight of 830.37 g/mol, XLogP of 10.78, 21 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-2-hydroxy-4-[[4-[2-hydroxy-1-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethenoxy]phenyl]methylideneamino]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;ethane is sourced from PubChem (CID 145232339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).