bis[3-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2-[4-[(E)-[(E)-(4-propylphenyl)methylidenehydrazinylidene]methyl]benzoyl]oxypropyl] butanedioate

C78H86N4O18 — CID 134235691

IUPACbis[3-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2-[4-[(E)-[(E)-(4-propylphenyl)methylidenehydrazinylidene]methyl]benzoyl]oxypropyl] butanedioate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)OCC(COC(=O)CCC(=O)OCC(COC(=O)c2ccc(OCCCCCCOC(=O)C=C)cc2)OC(=O)c2ccc(/C=N/N=C/c3ccc(CCC)cc3)cc2)OC(=O)c2ccc(/C=N/N=C/c3ccc(CCC)cc3)cc2)cc1
InChIInChI=1S/C78H86N4O18/c1-5-17-57-19-23-59(24-20-57)49-79-81-51-61-27-31-65(32-28-61)77(89)99-69(55-97-75(87)63-35-39-67(40-36-63)91-45-13-9-11-15-47-93-71(83)7-3)53-95-73(85)43-44-74(86)96-54-70(56-98-76(88)64-37-41-68(42-38-64)92-46-14-10-12-16-48-94-72(84)8-4)100-78(90)66-33-29-62(30-34-66)52-82-80-50-60-25-21-58(18-6-2)22-26-60/h7-8,19-42,49-52,69-70H,3-6,9-18,43-48,53-56H2,1-2H3/b79-49+,80-50+,81-51+,82-52+
InChIKeyKKFWMDGNGUEGLJ-SXEQJVHASA-N
MW1367.56 g/mol
LogP13.17
Rot. Bonds45

About bis[3-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2-[4-[(E)-[(E)-(4-propylphenyl)methylidenehydrazinylidene]methyl]benzoyl]oxypropyl] butanedioate

bis[3-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2-[4-[(E)-[(E)-(4-propylphenyl)methylidenehydrazinylidene]methyl]benzoyl]oxypropyl] butanedioate (PubChem CID 134235691) has the molecular formula C78H86N4O18 and a molecular weight of 1367.56 g/mol. Its IUPAC name is bis[3-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2-[4-[(E)-[(E)-(4-propylphenyl)methylidenehydrazinylidene]methyl]benzoyl]oxypropyl] butanedioate.

Molecular Properties

Compound Namebis[3-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2-[4-[(E)-[(E)-(4-propylphenyl)methylidenehydrazinylidene]methyl]benzoyl]oxypropyl] butanedioate
PubChem CID134235691
Molecular FormulaC78H86N4O18
Molecular Weight1367.56 g/mol
Exact Mass1366.59
IUPAC Namebis[3-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2-[4-[(E)-[(E)-(4-propylphenyl)methylidenehydrazinylidene]methyl]benzoyl]oxypropyl] butanedioate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)OCC(COC(=O)CCC(=O)OCC(COC(=O)c2ccc(OCCCCCCOC(=O)C=C)cc2)OC(=O)c2ccc(/C=N/N=C/c3ccc(CCC)cc3)cc2)OC(=O)c2ccc(/C=N/N=C/c3ccc(CCC)cc3)cc2)cc1
InChIInChI=1S/C78H86N4O18/c1-5-17-57-19-23-59(24-20-57)49-79-81-51-61-27-31-65(32-28-61)77(89)99-69(55-97-75(87)63-35-39-67(40-36-63)91-45-13-9-11-15-47-93-71(83)7-3)53-95-73(85)43-44-74(86)96-54-70(56-98-76(88)64-37-41-68(42-38-64)92-46-14-10-12-16-48-94-72(84)8-4)100-78(90)66-33-29-62(30-34-66)52-82-80-50-60-25-21-58(18-6-2)22-26-60/h7-8,19-42,49-52,69-70H,3-6,9-18,43-48,53-56H2,1-2H3/b79-49+,80-50+,81-51+,82-52+
InChIKeyKKFWMDGNGUEGLJ-SXEQJVHASA-N
XLogP13.17
TPSA278.30 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds45
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001367.56
LogP ≤ 513.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(4-propylphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 118423674
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-octylbenzoate
CID 118216311
[4-(4-ethoxy-4-oxobutoxy)carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 141275696
methyl 2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-5-[(E)-[(E)-[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate
CID 118216302
methyl 2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-5-[(Z)-[(Z)-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate
CID 102136377
CID 172939074
CID 172939074
[4-[(E)-[(E)-[3,5-dimethoxy-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methylperoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 59532830
[4-[3-(4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 170841969
6-[4-[(4-decoxyphenyl)iminomethyl]phenoxy]hexyl prop-2-enoate
CID 102071844
6-[4-[(4-nonoxyphenyl)iminomethyl]phenoxy]hexyl prop-2-enoate
CID 102071842
[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl] 4-hexoxybenzoate
CID 59386488
[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 59386505

Frequently Asked Questions

What is the IUPAC name of bis[3-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2-[4-[(E)-[(E)-(4-propylphenyl)methylidenehydrazinylidene]methyl]benzoyl]oxypropyl] butanedioate?
The IUPAC name of bis[3-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2-[4-[(E)-[(E)-(4-propylphenyl)methylidenehydrazinylidene]methyl]benzoyl]oxypropyl] butanedioate (CID 134235691) is bis[3-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2-[4-[(E)-[(E)-(4-propylphenyl)methylidenehydrazinylidene]methyl]benzoyl]oxypropyl] butanedioate.
What is the SMILES notation for bis[3-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2-[4-[(E)-[(E)-(4-propylphenyl)methylidenehydrazinylidene]methyl]benzoyl]oxypropyl] butanedioate?
The canonical SMILES for bis[3-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2-[4-[(E)-[(E)-(4-propylphenyl)methylidenehydrazinylidene]methyl]benzoyl]oxypropyl] butanedioate is C=CC(=O)OCCCCCCOc1ccc(C(=O)OCC(COC(=O)CCC(=O)OCC(COC(=O)c2ccc(OCCCCCCOC(=O)C=C)cc2)OC(=O)c2ccc(/C=N/N=C/c3ccc(CCC)cc3)cc2)OC(=O)c2ccc(/C=N/N=C/c3ccc(CCC)cc3)cc2)cc1.
What is the InChIKey of bis[3-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2-[4-[(E)-[(E)-(4-propylphenyl)methylidenehydrazinylidene]methyl]benzoyl]oxypropyl] butanedioate?
The InChIKey is KKFWMDGNGUEGLJ-SXEQJVHASA-N. The full InChI is InChI=1S/C78H86N4O18/c1-5-17-57-19-23-59(24-20-57)49-79-81-51-61-27-31-65(32-28-61)77(89)99-69(55-97-75(87)63-35-39-67(40-36-63)91-45-13-9-11-15-47-93-71(83)7-3)53-95-73(85)43-44-74(86)96-54-70(56-98-76(88)64-37-41-68(42-38-64)92-46-14-10-12-16-48-94-72(84)8-4)100-78(90)66-33-29-62(30-34-66)52-82-80-50-60-25-21-58(18-6-2)22-26-60/h7-8,19-42,49-52,69-70H,3-6,9-18,43-48,53-56H2,1-2H3/b79-49+,80-50+,81-51+,82-52+.
What are the key properties of bis[3-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2-[4-[(E)-[(E)-(4-propylphenyl)methylidenehydrazinylidene]methyl]benzoyl]oxypropyl] butanedioate?
bis[3-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2-[4-[(E)-[(E)-(4-propylphenyl)methylidenehydrazinylidene]methyl]benzoyl]oxypropyl] butanedioate has a molecular weight of 1367.56 g/mol, XLogP of 13.17, 45 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2-[4-[(E)-[(E)-(4-propylphenyl)methylidenehydrazinylidene]methyl]benzoyl]oxypropyl] butanedioate is sourced from PubChem (CID 134235691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).