ditetradecyl 2-[[4-[4-[[4-[[4-[4-(3-oxo-3-tetradecoxy-2-tetradecoxycarbonylprop-1-enyl)benzoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenoxy]carbonylphenyl]methylidene]propanedioate

C98H140N2O12 — CID 101140814

About ditetradecyl 2-[[4-[4-[[4-[[4-[4-(3-oxo-3-tetradecoxy-2-tetradecoxycarbonylprop-1-enyl)benzoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenoxy]carbonylphenyl]methylidene]propanedioate

ditetradecyl 2-[[4-[4-[[4-[[4-[4-(3-oxo-3-tetradecoxy-2-tetradecoxycarbonylprop-1-enyl)benzoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenoxy]carbonylphenyl]methylidene]propanedioate (PubChem CID 101140814) has the molecular formula C98H140N2O12 and a molecular weight of 1538.20 g/mol. Its IUPAC name is ditetradecyl 2-[[4-[4-[[4-[[4-[4-(3-oxo-3-tetradecoxy-2-tetradecoxycarbonylprop-1-enyl)benzoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenoxy]carbonylphenyl]methylidene]propanedioate.

Molecular Properties

• Compound Name: ditetradecyl 2-[[4-[4-[[4-[[4-[4-(3-oxo-3-tetradecoxy-2-tetradecoxycarbonylprop-1-enyl)benzoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenoxy]carbonylphenyl]methylidene]propanedioate
• PubChem CID: 101140814
• Molecular Formula: C98H140N2O12
• Molecular Weight: 1538.20 g/mol
• Exact Mass: 1537.04
• IUPAC Name: ditetradecyl 2-[[4-[4-[[4-[[4-[4-(3-oxo-3-tetradecoxy-2-tetradecoxycarbonylprop-1-enyl)benzoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenoxy]carbonylphenyl]methylidene]propanedioate
• SMILES: CCCCCCCCCCCCCCOC(=O)C(=Cc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(/N=C/c4ccc(OC(=O)c5ccc(C=C(C(=O)OCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCC)cc5)cc4)cc3)cc2)cc1)C(=O)OCCCCCCCCCCCCCC
• InChI: InChI=1S/C98H140N2O12/c1-5-9-13-17-21-25-29-33-37-41-45-49-73-107-95(103)91(96(104)108-74-50-46-42-38-34-30-26-22-18-14-10-6-2)77-81-53-61-85(62-54-81)93(101)111-89-69-57-83(58-70-89)79-99-87-65-67-88(68-66-87)100-80-84-59-71-90(72-60-84)112-94(102)86-63-55-82(56-64-86)78-92(97(105)109-75-51-47-43-39-35-31-27-23-19-15-11-7-3)98(106)110-76-52-48-44-40-36-32-28-24-20-16-12-8-4/h53-72,77-80H,5-52,73-76H2,1-4H3/b99-79+,100-80+
• InChIKey: VPAKTOGZEDBJKF-RIFRNREZSA-N
• XLogP: 27.37
• TPSA: 182.52 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 66
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1538.20
LogP ≤ 5	27.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditetradecyl 2-[[4-[4-[[4-[[4-[4-(3-oxo-3-tetradecoxy-2-tetradecoxycarbonylprop-1-enyl)benzoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenoxy]carbonylphenyl]methylidene]propanedioate?

The IUPAC name of ditetradecyl 2-[[4-[4-[[4-[[4-[4-(3-oxo-3-tetradecoxy-2-tetradecoxycarbonylprop-1-enyl)benzoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenoxy]carbonylphenyl]methylidene]propanedioate (CID 101140814) is ditetradecyl 2-[[4-[4-[[4-[[4-[4-(3-oxo-3-tetradecoxy-2-tetradecoxycarbonylprop-1-enyl)benzoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenoxy]carbonylphenyl]methylidene]propanedioate.

What is the SMILES notation for ditetradecyl 2-[[4-[4-[[4-[[4-[4-(3-oxo-3-tetradecoxy-2-tetradecoxycarbonylprop-1-enyl)benzoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenoxy]carbonylphenyl]methylidene]propanedioate?

The canonical SMILES for ditetradecyl 2-[[4-[4-[[4-[[4-[4-(3-oxo-3-tetradecoxy-2-tetradecoxycarbonylprop-1-enyl)benzoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenoxy]carbonylphenyl]methylidene]propanedioate is CCCCCCCCCCCCCCOC(=O)C(=Cc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(/N=C/c4ccc(OC(=O)c5ccc(C=C(C(=O)OCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCC)cc5)cc4)cc3)cc2)cc1)C(=O)OCCCCCCCCCCCCCC.

What is the InChIKey of ditetradecyl 2-[[4-[4-[[4-[[4-[4-(3-oxo-3-tetradecoxy-2-tetradecoxycarbonylprop-1-enyl)benzoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenoxy]carbonylphenyl]methylidene]propanedioate?

The InChIKey is VPAKTOGZEDBJKF-RIFRNREZSA-N. The full InChI is InChI=1S/C98H140N2O12/c1-5-9-13-17-21-25-29-33-37-41-45-49-73-107-95(103)91(96(104)108-74-50-46-42-38-34-30-26-22-18-14-10-6-2)77-81-53-61-85(62-54-81)93(101)111-89-69-57-83(58-70-89)79-99-87-65-67-88(68-66-87)100-80-84-59-71-90(72-60-84)112-94(102)86-63-55-82(56-64-86)78-92(97(105)109-75-51-47-43-39-35-31-27-23-19-15-11-7-3)98(106)110-76-52-48-44-40-36-32-28-24-20-16-12-8-4/h53-72,77-80H,5-52,73-76H2,1-4H3/b99-79+,100-80+.

What are the key properties of ditetradecyl 2-[[4-[4-[[4-[[4-[4-(3-oxo-3-tetradecoxy-2-tetradecoxycarbonylprop-1-enyl)benzoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenoxy]carbonylphenyl]methylidene]propanedioate?

ditetradecyl 2-[[4-[4-[[4-[[4-[4-(3-oxo-3-tetradecoxy-2-tetradecoxycarbonylprop-1-enyl)benzoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenoxy]carbonylphenyl]methylidene]propanedioate has a molecular weight of 1538.20 g/mol, XLogP of 27.37, 66 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ditetradecyl 2-[[4-[4-[[4-[[4-[4-(3-oxo-3-tetradecoxy-2-tetradecoxycarbonylprop-1-enyl)benzoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenoxy]carbonylphenyl]methylidene]propanedioate is sourced from PubChem (CID 101140814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).