[2-[(E)-(9H-fluoren-9-ylhydrazinylidene)methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate

C53H50N2O13 — CID 134453369

IUPAC[2-[(E)-(9H-fluoren-9-ylhydrazinylidene)methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate
SMILESC=CC(=O)OCCCCOCC(COc1ccc(C(=O)Oc2ccc(CCOC(=O)c3ccc(OCOC(=O)C=C)cc3)cc2/C=N/NC2c3ccccc3-c3ccccc32)cc1)OC(=O)C=C
InChIInChI=1S/C53H50N2O13/c1-4-48(56)62-29-12-11-28-61-33-42(67-50(58)6-3)34-64-40-22-20-38(21-23-40)53(60)68-47-26-17-36(27-30-63-52(59)37-18-24-41(25-19-37)65-35-66-49(57)5-2)31-39(47)32-54-55-51-45-15-9-7-13-43(45)44-14-8-10-16-46(44)51/h4-10,13-26,31-32,42,51,55H,1-3,11-12,27-30,33-35H2/b54-32+
InChIKeyJCNDWVURNYUUAQ-DXLTUSQYSA-N
MW922.98 g/mol
LogP8.07
Rot. Bonds26

About [2-[(E)-(9H-fluoren-9-ylhydrazinylidene)methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate

[2-[(E)-(9H-fluoren-9-ylhydrazinylidene)methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate (PubChem CID 134453369) has the molecular formula C53H50N2O13 and a molecular weight of 922.98 g/mol. Its IUPAC name is [2-[(E)-(9H-fluoren-9-ylhydrazinylidene)methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate.

Molecular Properties

Compound Name[2-[(E)-(9H-fluoren-9-ylhydrazinylidene)methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate
PubChem CID134453369
Molecular FormulaC53H50N2O13
Molecular Weight922.98 g/mol
Exact Mass922.33
IUPAC Name[2-[(E)-(9H-fluoren-9-ylhydrazinylidene)methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate
SMILESC=CC(=O)OCCCCOCC(COc1ccc(C(=O)Oc2ccc(CCOC(=O)c3ccc(OCOC(=O)C=C)cc3)cc2/C=N/NC2c3ccccc3-c3ccccc32)cc1)OC(=O)C=C
InChIInChI=1S/C53H50N2O13/c1-4-48(56)62-29-12-11-28-61-33-42(67-50(58)6-3)34-64-40-22-20-38(21-23-40)53(60)68-47-26-17-36(27-30-63-52(59)37-18-24-41(25-19-37)65-35-66-49(57)5-2)31-39(47)32-54-55-51-45-15-9-7-13-43(45)44-14-8-10-16-46(44)51/h4-10,13-26,31-32,42,51,55H,1-3,11-12,27-30,33-35H2/b54-32+
InChIKeyJCNDWVURNYUUAQ-DXLTUSQYSA-N
XLogP8.07
TPSA183.58 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500922.98
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate
CID 122417029
[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl] 4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl] 4-[3-prop-2-enoyloxy-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate;methane
CID 172987399
[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2,3-di(prop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2-(5-prop-2-enoyloxypentoxy)-2-(3-prop-2-enoyloxypropanoyloxy)ethoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate
CID 172971851
cyclobutane;2-[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-[3-oxo-2-(4-prop-2-enoyloxybutoxymethyl)pent-4-enoxy]benzoyl]oxyphenyl]ethyl 4-propylbenzoate
CID 145123679
2-[3-[(E)-(benzo[e][1,3]benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2,3-di(prop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate
CID 139356252
[2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate
CID 145317820
4-O-[3-[(E)-(9H-fluoren-9-ylhydrazinylidene)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 118410261
2-[4-(4-acetyloxybenzoyl)oxy-3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl]ethyl 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate
CID 134312755
[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylcyclohexyl)phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate
CID 122417091
[2-[(E)-(9,9a-dihydro-4aH-fluoren-9-ylhydrazinylidene)methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;1-O-[2-[2-[(4-cyanophenyl)diazenyl]-4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;1-O-[2-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-2-[(4-nitrophenyl)diazenyl]-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;methane
CID 172972541
[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2-(5-prop-2-enoyloxypentoxy)-2-(3-prop-2-enoyloxypropanoyloxy)ethoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate
CID 172940961
[4-[2-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxyethyl]-2-methanimidoylphenyl] 4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate
CID 145121847

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-(9H-fluoren-9-ylhydrazinylidene)methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate?
The IUPAC name of [2-[(E)-(9H-fluoren-9-ylhydrazinylidene)methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate (CID 134453369) is [2-[(E)-(9H-fluoren-9-ylhydrazinylidene)methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate.
What is the SMILES notation for [2-[(E)-(9H-fluoren-9-ylhydrazinylidene)methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate?
The canonical SMILES for [2-[(E)-(9H-fluoren-9-ylhydrazinylidene)methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate is C=CC(=O)OCCCCOCC(COc1ccc(C(=O)Oc2ccc(CCOC(=O)c3ccc(OCOC(=O)C=C)cc3)cc2/C=N/NC2c3ccccc3-c3ccccc32)cc1)OC(=O)C=C.
What is the InChIKey of [2-[(E)-(9H-fluoren-9-ylhydrazinylidene)methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate?
The InChIKey is JCNDWVURNYUUAQ-DXLTUSQYSA-N. The full InChI is InChI=1S/C53H50N2O13/c1-4-48(56)62-29-12-11-28-61-33-42(67-50(58)6-3)34-64-40-22-20-38(21-23-40)53(60)68-47-26-17-36(27-30-63-52(59)37-18-24-41(25-19-37)65-35-66-49(57)5-2)31-39(47)32-54-55-51-45-15-9-7-13-43(45)44-14-8-10-16-46(44)51/h4-10,13-26,31-32,42,51,55H,1-3,11-12,27-30,33-35H2/b54-32+.
What are the key properties of [2-[(E)-(9H-fluoren-9-ylhydrazinylidene)methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate?
[2-[(E)-(9H-fluoren-9-ylhydrazinylidene)methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate has a molecular weight of 922.98 g/mol, XLogP of 8.07, 26 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-(9H-fluoren-9-ylhydrazinylidene)methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate is sourced from PubChem (CID 134453369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).