2-[3-methanimidoyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyethyl]phenyl]ethyl 4-(5-prop-2-enoyloxypentoxy)benzoate

C41H47NO10 — CID 130417209

IUPAC2-[3-methanimidoyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyethyl]phenyl]ethyl 4-(5-prop-2-enoyloxypentoxy)benzoate
SMILES[H]/N=C/c1cc(CCOC(=O)c2ccc(OCCCCCOC(=O)C=C)cc2)ccc1CCOC(=O)c1ccc(OCCCCCOC(=O)C=C)cc1
InChIInChI=1S/C41H47NO10/c1-3-38(43)49-25-9-5-7-23-47-36-17-13-33(14-18-36)40(45)51-27-21-31-11-12-32(35(29-31)30-42)22-28-52-41(46)34-15-19-37(20-16-34)48-24-8-6-10-26-50-39(44)4-2/h3-4,11-20,29-30,42H,1-2,5-10,21-28H2/b42-30+
InChIKeyWYMVBPUCNZUYRH-OJZPPULMSA-N
MW713.82 g/mol
LogP7.04
Rot. Bonds25

About 2-[3-methanimidoyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyethyl]phenyl]ethyl 4-(5-prop-2-enoyloxypentoxy)benzoate

2-[3-methanimidoyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyethyl]phenyl]ethyl 4-(5-prop-2-enoyloxypentoxy)benzoate (PubChem CID 130417209) has the molecular formula C41H47NO10 and a molecular weight of 713.82 g/mol. Its IUPAC name is 2-[3-methanimidoyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyethyl]phenyl]ethyl 4-(5-prop-2-enoyloxypentoxy)benzoate.

Molecular Properties

Compound Name2-[3-methanimidoyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyethyl]phenyl]ethyl 4-(5-prop-2-enoyloxypentoxy)benzoate
PubChem CID130417209
Molecular FormulaC41H47NO10
Molecular Weight713.82 g/mol
Exact Mass713.32
IUPAC Name2-[3-methanimidoyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyethyl]phenyl]ethyl 4-(5-prop-2-enoyloxypentoxy)benzoate
SMILES[H]/N=C/c1cc(CCOC(=O)c2ccc(OCCCCCOC(=O)C=C)cc2)ccc1CCOC(=O)c1ccc(OCCCCCOC(=O)C=C)cc1
InChIInChI=1S/C41H47NO10/c1-3-38(43)49-25-9-5-7-23-47-36-17-13-33(14-18-36)40(45)51-27-21-31-11-12-32(35(29-31)30-42)22-28-52-41(46)34-15-19-37(20-16-34)48-24-8-6-10-26-50-39(44)4-2/h3-4,11-20,29-30,42H,1-2,5-10,21-28H2/b42-30+
InChIKeyWYMVBPUCNZUYRH-OJZPPULMSA-N
XLogP7.04
TPSA147.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500713.82
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}

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Related Compounds

[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
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-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 59181148
2-[3,4-di(prop-2-enoyloxy)phenyl]ethyl 4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoate
CID 121338809
4-(5-prop-2-enoyloxypentoxy)-2-[4-[2-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyethyl]phenyl]benzoic acid
CID 175090806
[3-methanimidoyl-4-(4-methoxyphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145123415
2-[2-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 162780793
2-[4-(3-prop-2-ynoyloxypropoxy)phenyl]ethyl 2-methanimidoyl-4-[4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]benzoyl]oxybenzoate
CID 134189499
6-[4-[[4-[2-methanimidoyl-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl]phenoxy]methyl]phenoxy]hexyl prop-2-enoate
CID 129146236
[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
8-(4-benzoylperoxycarbonylphenoxy)octyl prop-2-enoate
CID 150942028

Frequently Asked Questions

What is the IUPAC name of 2-[3-methanimidoyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyethyl]phenyl]ethyl 4-(5-prop-2-enoyloxypentoxy)benzoate?
The IUPAC name of 2-[3-methanimidoyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyethyl]phenyl]ethyl 4-(5-prop-2-enoyloxypentoxy)benzoate (CID 130417209) is 2-[3-methanimidoyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyethyl]phenyl]ethyl 4-(5-prop-2-enoyloxypentoxy)benzoate.
What is the SMILES notation for 2-[3-methanimidoyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyethyl]phenyl]ethyl 4-(5-prop-2-enoyloxypentoxy)benzoate?
The canonical SMILES for 2-[3-methanimidoyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyethyl]phenyl]ethyl 4-(5-prop-2-enoyloxypentoxy)benzoate is [H]/N=C/c1cc(CCOC(=O)c2ccc(OCCCCCOC(=O)C=C)cc2)ccc1CCOC(=O)c1ccc(OCCCCCOC(=O)C=C)cc1.
What is the InChIKey of 2-[3-methanimidoyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyethyl]phenyl]ethyl 4-(5-prop-2-enoyloxypentoxy)benzoate?
The InChIKey is WYMVBPUCNZUYRH-OJZPPULMSA-N. The full InChI is InChI=1S/C41H47NO10/c1-3-38(43)49-25-9-5-7-23-47-36-17-13-33(14-18-36)40(45)51-27-21-31-11-12-32(35(29-31)30-42)22-28-52-41(46)34-15-19-37(20-16-34)48-24-8-6-10-26-50-39(44)4-2/h3-4,11-20,29-30,42H,1-2,5-10,21-28H2/b42-30+.
What are the key properties of 2-[3-methanimidoyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyethyl]phenyl]ethyl 4-(5-prop-2-enoyloxypentoxy)benzoate?
2-[3-methanimidoyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyethyl]phenyl]ethyl 4-(5-prop-2-enoyloxypentoxy)benzoate has a molecular weight of 713.82 g/mol, XLogP of 7.04, 25 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methanimidoyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyethyl]phenyl]ethyl 4-(5-prop-2-enoyloxypentoxy)benzoate is sourced from PubChem (CID 130417209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).