2-[4-(3-prop-2-ynoyloxypropoxy)phenyl]ethyl 2-methanimidoyl-4-[4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]benzoyl]oxybenzoate

C43H37NO10 — CID 134189499

About 2-[4-(3-prop-2-ynoyloxypropoxy)phenyl]ethyl 2-methanimidoyl-4-[4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]benzoyl]oxybenzoate

2-[4-(3-prop-2-ynoyloxypropoxy)phenyl]ethyl 2-methanimidoyl-4-[4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]benzoyl]oxybenzoate (PubChem CID 134189499) has the molecular formula C43H37NO10 and a molecular weight of 727.77 g/mol. Its IUPAC name is 2-[4-(3-prop-2-ynoyloxypropoxy)phenyl]ethyl 2-methanimidoyl-4-[4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]benzoyl]oxybenzoate.

Molecular Properties

• Compound Name: 2-[4-(3-prop-2-ynoyloxypropoxy)phenyl]ethyl 2-methanimidoyl-4-[4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]benzoyl]oxybenzoate
• PubChem CID: 134189499
• Molecular Formula: C43H37NO10
• Molecular Weight: 727.77 g/mol
• Exact Mass: 727.24
• IUPAC Name: 2-[4-(3-prop-2-ynoyloxypropoxy)phenyl]ethyl 2-methanimidoyl-4-[4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]benzoyl]oxybenzoate
• SMILES: [H]/N=C/c1cc(OC(=O)c2ccc(C#Cc3ccc(OCCCOC(=O)C=C)cc3)cc2)ccc1C(=O)OCCc1ccc(OCCCOC(=O)C#C)cc1
• InChI: InChI=1S/C43H37NO10/c1-3-40(45)51-26-5-24-49-36-17-11-32(12-18-36)8-7-31-9-15-34(16-10-31)42(47)54-38-21-22-39(35(29-38)30-44)43(48)53-28-23-33-13-19-37(20-14-33)50-25-6-27-52-41(46)4-2/h2-3,9-22,29-30,44H,1,5-6,23-28H2/b44-30+
• InChIKey: VJEDJMMNKABLOE-KEIOHQPYSA-N
• XLogP: 6.15
• TPSA: 147.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	727.77
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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': 'Michael_acceptor_5', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-prop-2-ynoyloxypropoxy)phenyl]ethyl 2-methanimidoyl-4-[4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]benzoyl]oxybenzoate?

The IUPAC name of 2-[4-(3-prop-2-ynoyloxypropoxy)phenyl]ethyl 2-methanimidoyl-4-[4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]benzoyl]oxybenzoate (CID 134189499) is 2-[4-(3-prop-2-ynoyloxypropoxy)phenyl]ethyl 2-methanimidoyl-4-[4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]benzoyl]oxybenzoate.

What is the SMILES notation for 2-[4-(3-prop-2-ynoyloxypropoxy)phenyl]ethyl 2-methanimidoyl-4-[4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]benzoyl]oxybenzoate?

The canonical SMILES for 2-[4-(3-prop-2-ynoyloxypropoxy)phenyl]ethyl 2-methanimidoyl-4-[4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]benzoyl]oxybenzoate is [H]/N=C/c1cc(OC(=O)c2ccc(C#Cc3ccc(OCCCOC(=O)C=C)cc3)cc2)ccc1C(=O)OCCc1ccc(OCCCOC(=O)C#C)cc1.

What is the InChIKey of 2-[4-(3-prop-2-ynoyloxypropoxy)phenyl]ethyl 2-methanimidoyl-4-[4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]benzoyl]oxybenzoate?

The InChIKey is VJEDJMMNKABLOE-KEIOHQPYSA-N. The full InChI is InChI=1S/C43H37NO10/c1-3-40(45)51-26-5-24-49-36-17-11-32(12-18-36)8-7-31-9-15-34(16-10-31)42(47)54-38-21-22-39(35(29-38)30-44)43(48)53-28-23-33-13-19-37(20-14-33)50-25-6-27-52-41(46)4-2/h2-3,9-22,29-30,44H,1,5-6,23-28H2/b44-30+.

What are the key properties of 2-[4-(3-prop-2-ynoyloxypropoxy)phenyl]ethyl 2-methanimidoyl-4-[4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]benzoyl]oxybenzoate?

2-[4-(3-prop-2-ynoyloxypropoxy)phenyl]ethyl 2-methanimidoyl-4-[4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]benzoyl]oxybenzoate has a molecular weight of 727.77 g/mol, XLogP of 6.15, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-prop-2-ynoyloxypropoxy)phenyl]ethyl 2-methanimidoyl-4-[4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]benzoyl]oxybenzoate is sourced from PubChem (CID 134189499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).