cyclobutane;2-[3-methanimidoyl-4-[1-[4-[3-(4-methoxybutoxy)-2-prop-2-enoyloxypropoxy]phenyl]ethenoxy]phenyl]ethyl 4-[2-methoxy-3-(4-methoxybutoxy)propoxy]benzoate;tris(prop-2-enal);(9Z)-9-propylidene-3,4,4a,4b,8a,9a-hexahydrofluorene

C73H97NO15 — CID 145123297

IUPACcyclobutane;2-[3-methanimidoyl-4-[1-[4-[3-(4-methoxybutoxy)-2-prop-2-enoyloxypropoxy]phenyl]ethenoxy]phenyl]ethyl 4-[2-methoxy-3-(4-methoxybutoxy)propoxy]benzoate;tris(prop-2-enal);(9Z)-9-propylidene-3,4,4a,4b,8a,9a-hexahydrofluorene
SMILESC1CCC1.C=CC=O.C=CC=O.C=CC=O.CC/C=C1\C2C=CC=CC2C2CCC=CC12.[H]/N=C/c1cc(CCOC(=O)c2ccc(OCC(COCCCCOC)OC)cc2)ccc1OC(=C)c1ccc(OCC(COCCCCOC)OC(=O)C=C)cc1
InChIInChI=1S/C44H57NO12.C16H20.C4H8.3C3H4O/c1-6-43(46)57-41(30-52-25-10-8-23-49-4)32-55-38-16-12-35(13-17-38)33(2)56-42-20-11-34(27-37(42)28-45)21-26-53-44(47)36-14-18-39(19-15-36)54-31-40(50-5)29-51-24-9-7-22-48-3;1-2-7-12-13-8-3-5-10-15(13)16-11-6-4-9-14(12)16;1-2-4-3-1;3*1-2-3-4/h6,11-20,27-28,40-41,45H,1-2,7-10,21-26,29-32H2,3-5H3;3-5,7-10,13-16H,2,6,11H2,1H3;1-4H2;3*2-3H,1H2/b45-28+;12-7+;;;;
InChIKeyIAMZPWQEAZUWBD-IGQMJQRNSA-N
MW1228.57 g/mol
LogP13.84
Rot. Bonds35

About cyclobutane;2-[3-methanimidoyl-4-[1-[4-[3-(4-methoxybutoxy)-2-prop-2-enoyloxypropoxy]phenyl]ethenoxy]phenyl]ethyl 4-[2-methoxy-3-(4-methoxybutoxy)propoxy]benzoate;tris(prop-2-enal);(9Z)-9-propylidene-3,4,4a,4b,8a,9a-hexahydrofluorene

cyclobutane;2-[3-methanimidoyl-4-[1-[4-[3-(4-methoxybutoxy)-2-prop-2-enoyloxypropoxy]phenyl]ethenoxy]phenyl]ethyl 4-[2-methoxy-3-(4-methoxybutoxy)propoxy]benzoate;tris(prop-2-enal);(9Z)-9-propylidene-3,4,4a,4b,8a,9a-hexahydrofluorene (PubChem CID 145123297) has the molecular formula C73H97NO15 and a molecular weight of 1228.57 g/mol. Its IUPAC name is cyclobutane;2-[3-methanimidoyl-4-[1-[4-[3-(4-methoxybutoxy)-2-prop-2-enoyloxypropoxy]phenyl]ethenoxy]phenyl]ethyl 4-[2-methoxy-3-(4-methoxybutoxy)propoxy]benzoate;tris(prop-2-enal);(9Z)-9-propylidene-3,4,4a,4b,8a,9a-hexahydrofluorene.

Molecular Properties

Compound Namecyclobutane;2-[3-methanimidoyl-4-[1-[4-[3-(4-methoxybutoxy)-2-prop-2-enoyloxypropoxy]phenyl]ethenoxy]phenyl]ethyl 4-[2-methoxy-3-(4-methoxybutoxy)propoxy]benzoate;tris(prop-2-enal);(9Z)-9-propylidene-3,4,4a,4b,8a,9a-hexahydrofluorene
PubChem CID145123297
Molecular FormulaC73H97NO15
Molecular Weight1228.57 g/mol
Exact Mass1227.69
IUPAC Namecyclobutane;2-[3-methanimidoyl-4-[1-[4-[3-(4-methoxybutoxy)-2-prop-2-enoyloxypropoxy]phenyl]ethenoxy]phenyl]ethyl 4-[2-methoxy-3-(4-methoxybutoxy)propoxy]benzoate;tris(prop-2-enal);(9Z)-9-propylidene-3,4,4a,4b,8a,9a-hexahydrofluorene
SMILESC1CCC1.C=CC=O.C=CC=O.C=CC=O.CC/C=C1\C2C=CC=CC2C2CCC=CC12.[H]/N=C/c1cc(CCOC(=O)c2ccc(OCC(COCCCCOC)OC)cc2)ccc1OC(=C)c1ccc(OCC(COCCCCOC)OC(=O)C=C)cc1
InChIInChI=1S/C44H57NO12.C16H20.C4H8.3C3H4O/c1-6-43(46)57-41(30-52-25-10-8-23-49-4)32-55-38-16-12-35(13-17-38)33(2)56-42-20-11-34(27-37(42)28-45)21-26-53-44(47)36-14-18-39(19-15-36)54-31-40(50-5)29-51-24-9-7-22-48-3;1-2-7-12-13-8-3-5-10-15(13)16-11-6-4-9-14(12)16;1-2-4-3-1;3*1-2-3-4/h6,11-20,27-28,40-41,45H,1-2,7-10,21-26,29-32H2,3-5H3;3-5,7-10,13-16H,2,6,11H2,1H3;1-4H2;3*2-3H,1H2/b45-28+;12-7+;;;;
InChIKeyIAMZPWQEAZUWBD-IGQMJQRNSA-N
XLogP13.84
TPSA201.50 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds35
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001228.57
LogP ≤ 513.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate
CID 145317820
[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
[2-methanimidoyl-4-(2-methoxyethyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145093741
6-[4-[cyclobutylidene-[2-methanimidoyl-4-(2-methoxyethyl)phenoxy]methyl]phenoxy]hexyl prop-2-enoate
CID 142364145
[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
cyclobutane;4-[3-(4-ethenylphenoxy)-2-methoxypropoxy]butyl prop-2-enoate;[2-methoxy-5-(4-propylcyclohexyl)phenyl]methanimine;prop-2-enal
CID 145312750
2-[3-methanimidoyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyethyl]phenyl]ethyl 4-(5-prop-2-enoyloxypentoxy)benzoate
CID 130417209
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
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-[4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoyl]oxy-5-[2-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxyethyl]phenyl]methylideneazanium
CID 145121828
[2-[(E)-(4a,4b,8a,9a-tetrahydrofluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate
CID 134223157
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

Frequently Asked Questions

What is the IUPAC name of cyclobutane;2-[3-methanimidoyl-4-[1-[4-[3-(4-methoxybutoxy)-2-prop-2-enoyloxypropoxy]phenyl]ethenoxy]phenyl]ethyl 4-[2-methoxy-3-(4-methoxybutoxy)propoxy]benzoate;tris(prop-2-enal);(9Z)-9-propylidene-3,4,4a,4b,8a,9a-hexahydrofluorene?
The IUPAC name of cyclobutane;2-[3-methanimidoyl-4-[1-[4-[3-(4-methoxybutoxy)-2-prop-2-enoyloxypropoxy]phenyl]ethenoxy]phenyl]ethyl 4-[2-methoxy-3-(4-methoxybutoxy)propoxy]benzoate;tris(prop-2-enal);(9Z)-9-propylidene-3,4,4a,4b,8a,9a-hexahydrofluorene (CID 145123297) is cyclobutane;2-[3-methanimidoyl-4-[1-[4-[3-(4-methoxybutoxy)-2-prop-2-enoyloxypropoxy]phenyl]ethenoxy]phenyl]ethyl 4-[2-methoxy-3-(4-methoxybutoxy)propoxy]benzoate;tris(prop-2-enal);(9Z)-9-propylidene-3,4,4a,4b,8a,9a-hexahydrofluorene.
What is the SMILES notation for cyclobutane;2-[3-methanimidoyl-4-[1-[4-[3-(4-methoxybutoxy)-2-prop-2-enoyloxypropoxy]phenyl]ethenoxy]phenyl]ethyl 4-[2-methoxy-3-(4-methoxybutoxy)propoxy]benzoate;tris(prop-2-enal);(9Z)-9-propylidene-3,4,4a,4b,8a,9a-hexahydrofluorene?
The canonical SMILES for cyclobutane;2-[3-methanimidoyl-4-[1-[4-[3-(4-methoxybutoxy)-2-prop-2-enoyloxypropoxy]phenyl]ethenoxy]phenyl]ethyl 4-[2-methoxy-3-(4-methoxybutoxy)propoxy]benzoate;tris(prop-2-enal);(9Z)-9-propylidene-3,4,4a,4b,8a,9a-hexahydrofluorene is C1CCC1.C=CC=O.C=CC=O.C=CC=O.CC/C=C1\C2C=CC=CC2C2CCC=CC12.[H]/N=C/c1cc(CCOC(=O)c2ccc(OCC(COCCCCOC)OC)cc2)ccc1OC(=C)c1ccc(OCC(COCCCCOC)OC(=O)C=C)cc1.
What is the InChIKey of cyclobutane;2-[3-methanimidoyl-4-[1-[4-[3-(4-methoxybutoxy)-2-prop-2-enoyloxypropoxy]phenyl]ethenoxy]phenyl]ethyl 4-[2-methoxy-3-(4-methoxybutoxy)propoxy]benzoate;tris(prop-2-enal);(9Z)-9-propylidene-3,4,4a,4b,8a,9a-hexahydrofluorene?
The InChIKey is IAMZPWQEAZUWBD-IGQMJQRNSA-N. The full InChI is InChI=1S/C44H57NO12.C16H20.C4H8.3C3H4O/c1-6-43(46)57-41(30-52-25-10-8-23-49-4)32-55-38-16-12-35(13-17-38)33(2)56-42-20-11-34(27-37(42)28-45)21-26-53-44(47)36-14-18-39(19-15-36)54-31-40(50-5)29-51-24-9-7-22-48-3;1-2-7-12-13-8-3-5-10-15(13)16-11-6-4-9-14(12)16;1-2-4-3-1;3*1-2-3-4/h6,11-20,27-28,40-41,45H,1-2,7-10,21-26,29-32H2,3-5H3;3-5,7-10,13-16H,2,6,11H2,1H3;1-4H2;3*2-3H,1H2/b45-28+;12-7+;;;;.
What are the key properties of cyclobutane;2-[3-methanimidoyl-4-[1-[4-[3-(4-methoxybutoxy)-2-prop-2-enoyloxypropoxy]phenyl]ethenoxy]phenyl]ethyl 4-[2-methoxy-3-(4-methoxybutoxy)propoxy]benzoate;tris(prop-2-enal);(9Z)-9-propylidene-3,4,4a,4b,8a,9a-hexahydrofluorene?
cyclobutane;2-[3-methanimidoyl-4-[1-[4-[3-(4-methoxybutoxy)-2-prop-2-enoyloxypropoxy]phenyl]ethenoxy]phenyl]ethyl 4-[2-methoxy-3-(4-methoxybutoxy)propoxy]benzoate;tris(prop-2-enal);(9Z)-9-propylidene-3,4,4a,4b,8a,9a-hexahydrofluorene has a molecular weight of 1228.57 g/mol, XLogP of 13.84, 35 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutane;2-[3-methanimidoyl-4-[1-[4-[3-(4-methoxybutoxy)-2-prop-2-enoyloxypropoxy]phenyl]ethenoxy]phenyl]ethyl 4-[2-methoxy-3-(4-methoxybutoxy)propoxy]benzoate;tris(prop-2-enal);(9Z)-9-propylidene-3,4,4a,4b,8a,9a-hexahydrofluorene is sourced from PubChem (CID 145123297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).