6-[4-[[4-[2-methanimidoyl-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl]phenoxy]methyl]phenoxy]hexyl prop-2-enoate

C45H51NO8 — CID 129146236

IUPAC6-[4-[[4-[2-methanimidoyl-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl]phenoxy]methyl]phenoxy]hexyl prop-2-enoate
SMILES[H]/N=C/c1cc(OCc2ccc(OCCCCCCOC(=O)C=C)cc2)ccc1-c1ccc(OCc2ccc(OCCCCCCOC(=O)C=C)cc2)cc1
InChIInChI=1S/C45H51NO8/c1-3-44(47)51-29-11-7-5-9-27-49-39-19-13-35(14-20-39)33-53-41-23-17-37(18-24-41)43-26-25-42(31-38(43)32-46)54-34-36-15-21-40(22-16-36)50-28-10-6-8-12-30-52-45(48)4-2/h3-4,13-26,31-32,46H,1-2,5-12,27-30,33-34H2/b46-32+
InChIKeyKHAUCCHPTWORHY-LGDHCNBZSA-N
MW733.90 g/mol
LogP9.85
Rot. Bonds26

About 6-[4-[[4-[2-methanimidoyl-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl]phenoxy]methyl]phenoxy]hexyl prop-2-enoate

6-[4-[[4-[2-methanimidoyl-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl]phenoxy]methyl]phenoxy]hexyl prop-2-enoate (PubChem CID 129146236) has the molecular formula C45H51NO8 and a molecular weight of 733.90 g/mol. Its IUPAC name is 6-[4-[[4-[2-methanimidoyl-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl]phenoxy]methyl]phenoxy]hexyl prop-2-enoate.

Molecular Properties

Compound Name6-[4-[[4-[2-methanimidoyl-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl]phenoxy]methyl]phenoxy]hexyl prop-2-enoate
PubChem CID129146236
Molecular FormulaC45H51NO8
Molecular Weight733.90 g/mol
Exact Mass733.36
IUPAC Name6-[4-[[4-[2-methanimidoyl-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl]phenoxy]methyl]phenoxy]hexyl prop-2-enoate
SMILES[H]/N=C/c1cc(OCc2ccc(OCCCCCCOC(=O)C=C)cc2)ccc1-c1ccc(OCc2ccc(OCCCCCCOC(=O)C=C)cc2)cc1
InChIInChI=1S/C45H51NO8/c1-3-44(47)51-29-11-7-5-9-27-49-39-19-13-35(14-20-39)33-53-41-23-17-37(18-24-41)43-26-25-42(31-38(43)32-46)54-34-36-15-21-40(22-16-36)50-28-10-6-8-12-30-52-45(48)4-2/h3-4,13-26,31-32,46H,1-2,5-12,27-30,33-34H2/b46-32+
InChIKeyKHAUCCHPTWORHY-LGDHCNBZSA-N
XLogP9.85
TPSA113.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.90
LogP ≤ 59.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

Analyze 6-[4-[[4-[2-methanimidoyl-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl]phenoxy]methyl]phenoxy]hexyl prop-2-enoate with MolForge

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Related Compounds

[3-methanimidoyl-4-(4-methoxyphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145123415
6-[4-[[4-[4-(2-bromo-4-propylphenyl)-2-methanimidoylphenyl]phenoxy]-difluoromethyl]phenoxy]hexyl prop-2-enoate
CID 134170063
[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]-2,5-dimethanimidoylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 134235672
6-[4-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 20586877
[2-methanimidoyl-4-(3-methanimidoyl-4-methoxyphenyl)phenyl] 4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexane-1-carboxylate
CID 167166410
2-[3-methanimidoyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyethyl]phenyl]ethyl 4-(5-prop-2-enoyloxypentoxy)benzoate
CID 130417209
6-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59459924
6-[4-[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59768932
2-(4-hydroxyphenyl)-4-(6-prop-2-enoyloxyhexoxy)benzoic acid
CID 67066904
[2-methanimidoyl-4-(2-methoxyethyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145093741
4-O-[2-methanimidoyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 134189524
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-[2-methanimidoyl-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl]phenoxy]methyl]phenoxy]hexyl prop-2-enoate?
The IUPAC name of 6-[4-[[4-[2-methanimidoyl-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl]phenoxy]methyl]phenoxy]hexyl prop-2-enoate (CID 129146236) is 6-[4-[[4-[2-methanimidoyl-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl]phenoxy]methyl]phenoxy]hexyl prop-2-enoate.
What is the SMILES notation for 6-[4-[[4-[2-methanimidoyl-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl]phenoxy]methyl]phenoxy]hexyl prop-2-enoate?
The canonical SMILES for 6-[4-[[4-[2-methanimidoyl-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl]phenoxy]methyl]phenoxy]hexyl prop-2-enoate is [H]/N=C/c1cc(OCc2ccc(OCCCCCCOC(=O)C=C)cc2)ccc1-c1ccc(OCc2ccc(OCCCCCCOC(=O)C=C)cc2)cc1.
What is the InChIKey of 6-[4-[[4-[2-methanimidoyl-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl]phenoxy]methyl]phenoxy]hexyl prop-2-enoate?
The InChIKey is KHAUCCHPTWORHY-LGDHCNBZSA-N. The full InChI is InChI=1S/C45H51NO8/c1-3-44(47)51-29-11-7-5-9-27-49-39-19-13-35(14-20-39)33-53-41-23-17-37(18-24-41)43-26-25-42(31-38(43)32-46)54-34-36-15-21-40(22-16-36)50-28-10-6-8-12-30-52-45(48)4-2/h3-4,13-26,31-32,46H,1-2,5-12,27-30,33-34H2/b46-32+.
What are the key properties of 6-[4-[[4-[2-methanimidoyl-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl]phenoxy]methyl]phenoxy]hexyl prop-2-enoate?
6-[4-[[4-[2-methanimidoyl-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl]phenoxy]methyl]phenoxy]hexyl prop-2-enoate has a molecular weight of 733.90 g/mol, XLogP of 9.85, 26 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[4-[2-methanimidoyl-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl]phenoxy]methyl]phenoxy]hexyl prop-2-enoate is sourced from PubChem (CID 129146236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).