[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

C52H52N2O10 — CID 172964318

IUPAC[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(O)c3ccc(OCCCCCCOC(=O)C=C)cc3)c(/C=N/N=C3c4ccccc4-c4ccccc43)c2)cc1
InChIInChI=1S/C52H52N2O10/c1-3-48(55)61-33-15-7-5-13-31-59-40-25-21-37(22-26-40)51(57)63-42-29-30-47(39(35-42)36-53-54-50-45-19-11-9-17-43(45)44-18-10-12-20-46(44)50)64-52(58)38-23-27-41(28-24-38)60-32-14-6-8-16-34-62-49(56)4-2/h3-4,9-12,17-30,35-36,52,58H,1-2,5-8,13-16,31-34H2/b53-36+
InChIKeyQQDDAUZURAEENQ-OHKKMKJPSA-N
MW864.99 g/mol
LogP10.16
Rot. Bonds25

About [3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 172964318) has the molecular formula C52H52N2O10 and a molecular weight of 864.99 g/mol. Its IUPAC name is [3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

Compound Name[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
PubChem CID172964318
Molecular FormulaC52H52N2O10
Molecular Weight864.99 g/mol
Exact Mass864.36
IUPAC Name[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(O)c3ccc(OCCCCCCOC(=O)C=C)cc3)c(/C=N/N=C3c4ccccc4-c4ccccc43)c2)cc1
InChIInChI=1S/C52H52N2O10/c1-3-48(55)61-33-15-7-5-13-31-59-40-25-21-37(22-26-40)51(57)63-42-29-30-47(39(35-42)36-53-54-50-45-19-11-9-17-43(45)44-18-10-12-20-46(44)50)64-52(58)38-23-27-41(28-24-38)60-32-14-6-8-16-34-62-49(56)4-2/h3-4,9-12,17-30,35-36,52,58H,1-2,5-8,13-16,31-34H2/b53-36+
InChIKeyQQDDAUZURAEENQ-OHKKMKJPSA-N
XLogP10.16
TPSA151.54 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.99
LogP ≤ 510.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(2-propanoyloxy-3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(2-propanoyloxy-3-prop-2-enoyloxypropoxy)benzoate
CID 145317842
[3-[(anthracen-9-ylmethylidenehydrazinylidene)methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 123309807
[3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 23355747
[3-formyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 134352407
[3-[10-[2,5-bis[[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxy]phenyl]decyl]-4-[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxyphenyl] 4-(7-prop-2-enoyloxyheptoxy)benzoate
CID 23374048
[3-[8-[2,5-bis[[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxy]phenyl]octyl]-4-[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxyphenyl] 4-(7-prop-2-enoyloxyheptoxy)benzoate
CID 23374046
[3-[7-[2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]phenyl]heptyl]-4-[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 23374057
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
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
[4-[1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 121311027
6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyhexyl 2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]benzoate
CID 23355751
8-(4-benzoylperoxycarbonylphenoxy)octyl prop-2-enoate
CID 150942028

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The IUPAC name of [3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 172964318) is [3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.
What is the SMILES notation for [3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The canonical SMILES for [3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(O)c3ccc(OCCCCCCOC(=O)C=C)cc3)c(/C=N/N=C3c4ccccc4-c4ccccc43)c2)cc1.
What is the InChIKey of [3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The InChIKey is QQDDAUZURAEENQ-OHKKMKJPSA-N. The full InChI is InChI=1S/C52H52N2O10/c1-3-48(55)61-33-15-7-5-13-31-59-40-25-21-37(22-26-40)51(57)63-42-29-30-47(39(35-42)36-53-54-50-45-19-11-9-17-43(45)44-18-10-12-20-46(44)50)64-52(58)38-23-27-41(28-24-38)60-32-14-6-8-16-34-62-49(56)4-2/h3-4,9-12,17-30,35-36,52,58H,1-2,5-8,13-16,31-34H2/b53-36+.
What are the key properties of [3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 864.99 g/mol, XLogP of 10.16, 25 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 172964318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).