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

C56H58N2O9 — CID 145123679

IUPACcyclobutane;2-[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-[3-oxo-2-(4-prop-2-enoyloxybutoxymethyl)pent-4-enoxy]benzoyl]oxyphenyl]ethyl 4-propylbenzoate
SMILESC1CCC1.C=CC(=O)OCCCCOCC(COc1ccc(C(=O)Oc2ccc(CCOC(=O)c3ccc(CCC)cc3)cc2/C=N/N=C2c3ccccc3-c3ccccc32)cc1)C(=O)C=C
InChIInChI=1S/C52H50N2O9.C4H8/c1-4-13-36-18-21-38(22-19-36)51(57)61-31-28-37-20-27-48(40(32-37)33-53-54-50-45-16-9-7-14-43(45)44-15-8-10-17-46(44)50)63-52(58)39-23-25-42(26-24-39)62-35-41(47(55)5-2)34-59-29-11-12-30-60-49(56)6-3;1-2-4-3-1/h5-10,14-27,32-33,41H,2-4,11-13,28-31,34-35H2,1H3;1-4H2/b53-33+;
InChIKeyYOMWTIMIIIQUCS-ZCFXOMKHSA-N
MW903.08 g/mol
LogP10.95
Rot. Bonds23

About 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

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 (PubChem CID 145123679) has the molecular formula C56H58N2O9 and a molecular weight of 903.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecyclobutane;2-[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-[3-oxo-2-(4-prop-2-enoyloxybutoxymethyl)pent-4-enoxy]benzoyl]oxyphenyl]ethyl 4-propylbenzoate
PubChem CID145123679
Molecular FormulaC56H58N2O9
Molecular Weight903.08 g/mol
Exact Mass902.41
IUPAC Namecyclobutane;2-[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-[3-oxo-2-(4-prop-2-enoyloxybutoxymethyl)pent-4-enoxy]benzoyl]oxyphenyl]ethyl 4-propylbenzoate
SMILESC1CCC1.C=CC(=O)OCCCCOCC(COc1ccc(C(=O)Oc2ccc(CCOC(=O)c3ccc(CCC)cc3)cc2/C=N/N=C2c3ccccc3-c3ccccc32)cc1)C(=O)C=C
InChIInChI=1S/C52H50N2O9.C4H8/c1-4-13-36-18-21-38(22-19-36)51(57)61-31-28-37-20-27-48(40(32-37)33-53-54-50-45-16-9-7-14-43(45)44-15-8-10-17-46(44)50)63-52(58)39-23-25-42(26-24-39)62-35-41(47(55)5-2)34-59-29-11-12-30-60-49(56)6-3;1-2-4-3-1/h5-10,14-27,32-33,41H,2-4,11-13,28-31,34-35H2,1H3;1-4H2/b53-33+;
InChIKeyYOMWTIMIIIQUCS-ZCFXOMKHSA-N
XLogP10.95
TPSA139.15 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.08
LogP ≤ 510.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

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Related Compounds

[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
[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-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 172964318
(2,4-dimethylphenyl) 7-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-[4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoyl]oxynaphthalene-2-carboxylate;2-[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyphenyl]ethyl 4-ethylbenzoate;(4-methoxy-2-methylphenyl) 3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2-[2-(2-oxobut-3-enoxy)acetyl]oxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxybenzoate
CID 172927800
[2-methanimidoyl-4-(2-methoxyethyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145093741
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-[3-[(E)-(4a,4b,8a,9a-tetrahydrofluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate;methane
CID 172928930
[2-methyl-4-(2-methyl-4-propylphenoxy)carbonylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 118581891
1-but-1-en-2-ylsulfanyl-2-propylbenzene;cyclobutane;ethane;6-(4-ethenylphenoxy)hexyl prop-2-enoate;2-(3-methanimidoyl-4-methoxyphenyl)ethyl 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145123261
2-[4-[4-[2-but-3-en-2-yloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyphenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 134453402
[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[4-[2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethyl 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[2-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;2-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 160787074
[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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1CCC1.C=CC(=O)OCCCCOCC(COc1ccc(C(=O)Oc2ccc(CCOC(=O)c3ccc(CCC)cc3)cc2/C=N/N=C2c3ccccc3-c3ccccc32)cc1)C(=O)C=C.
What is the InChIKey of 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?
The InChIKey is YOMWTIMIIIQUCS-ZCFXOMKHSA-N. The full InChI is InChI=1S/C52H50N2O9.C4H8/c1-4-13-36-18-21-38(22-19-36)51(57)61-31-28-37-20-27-48(40(32-37)33-53-54-50-45-16-9-7-14-43(45)44-15-8-10-17-46(44)50)63-52(58)39-23-25-42(26-24-39)62-35-41(47(55)5-2)34-59-29-11-12-30-60-49(56)6-3;1-2-4-3-1/h5-10,14-27,32-33,41H,2-4,11-13,28-31,34-35H2,1H3;1-4H2/b53-33+;.
What are the key properties of 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?
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 has a molecular weight of 903.08 g/mol, XLogP of 10.95, 23 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145123679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).