[4-(4-methanimidoylphenyl)phenyl] prop-2-enoate;[4-(4-octoxybenzoyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate

C51H53NO9 — CID 90704922

About [4-(4-methanimidoylphenyl)phenyl] prop-2-enoate;[4-(4-octoxybenzoyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate

[4-(4-methanimidoylphenyl)phenyl] prop-2-enoate;[4-(4-octoxybenzoyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate (PubChem CID 90704922) has the molecular formula C51H53NO9 and a molecular weight of 823.98 g/mol. Its IUPAC name is [4-(4-methanimidoylphenyl)phenyl] prop-2-enoate;[4-(4-octoxybenzoyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate.

Molecular Properties

• Compound Name: [4-(4-methanimidoylphenyl)phenyl] prop-2-enoate;[4-(4-octoxybenzoyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
• PubChem CID: 90704922
• Molecular Formula: C51H53NO9
• Molecular Weight: 823.98 g/mol
• Exact Mass: 823.37
• IUPAC Name: [4-(4-methanimidoylphenyl)phenyl] prop-2-enoate;[4-(4-octoxybenzoyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
• SMILES: C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)c3ccc(OCCCCCCCC)cc3)cc2)cc1.[H]/N=C/c1ccc(-c2ccc(OC(=O)C=C)cc2)cc1
• InChI: InChI=1S/C35H40O7.C16H13NO2/c1-3-5-6-7-8-9-24-39-30-18-12-27(13-19-30)34(37)28-14-22-32(23-15-28)42-35(38)29-16-20-31(21-17-29)40-25-10-11-26-41-33(36)4-2;1-2-16(18)19-15-9-7-14(8-10-15)13-5-3-12(11-17)4-6-13/h4,12-23H,2-3,5-11,24-26H2,1H3;2-11,17H,1H2/b;17-11+
• InChIKey: DCNHGHWTJRSJDD-GNKLODFQSA-N
• XLogP: 11.21
• TPSA: 138.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.98
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 [4-(4-methanimidoylphenyl)phenyl] prop-2-enoate;[4-(4-octoxybenzoyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?

The IUPAC name of [4-(4-methanimidoylphenyl)phenyl] prop-2-enoate;[4-(4-octoxybenzoyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate (CID 90704922) is [4-(4-methanimidoylphenyl)phenyl] prop-2-enoate;[4-(4-octoxybenzoyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate.

What is the SMILES notation for [4-(4-methanimidoylphenyl)phenyl] prop-2-enoate;[4-(4-octoxybenzoyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?

The canonical SMILES for [4-(4-methanimidoylphenyl)phenyl] prop-2-enoate;[4-(4-octoxybenzoyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)c3ccc(OCCCCCCCC)cc3)cc2)cc1.[H]/N=C/c1ccc(-c2ccc(OC(=O)C=C)cc2)cc1.

What is the InChIKey of [4-(4-methanimidoylphenyl)phenyl] prop-2-enoate;[4-(4-octoxybenzoyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?

The InChIKey is DCNHGHWTJRSJDD-GNKLODFQSA-N. The full InChI is InChI=1S/C35H40O7.C16H13NO2/c1-3-5-6-7-8-9-24-39-30-18-12-27(13-19-30)34(37)28-14-22-32(23-15-28)42-35(38)29-16-20-31(21-17-29)40-25-10-11-26-41-33(36)4-2;1-2-16(18)19-15-9-7-14(8-10-15)13-5-3-12(11-17)4-6-13/h4,12-23H,2-3,5-11,24-26H2,1H3;2-11,17H,1H2/b;17-11+.

What are the key properties of [4-(4-methanimidoylphenyl)phenyl] prop-2-enoate;[4-(4-octoxybenzoyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?

[4-(4-methanimidoylphenyl)phenyl] prop-2-enoate;[4-(4-octoxybenzoyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate has a molecular weight of 823.98 g/mol, XLogP of 11.21, 23 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-methanimidoylphenyl)phenyl] prop-2-enoate;[4-(4-octoxybenzoyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate is sourced from PubChem (CID 90704922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).