[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[4-[4-(4-butylcyclohexyl)cyclohexyl]-2-methanimidoylphenoxy]methyl]cyclohexane-1-carboxylate

C46H65NO6 — CID 153435634

IUPAC[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[4-[4-(4-butylcyclohexyl)cyclohexyl]-2-methanimidoylphenoxy]methyl]cyclohexane-1-carboxylate
SMILES[H]/N=C/c1cc(C2CCC(C3CCC(CCCC)CC3)CC2)ccc1OCC1CCC(C(=O)Oc2ccc(OCCCCCCOC(=O)C=C)cc2)CC1
InChIInChI=1S/C46H65NO6/c1-3-5-10-34-11-15-36(16-12-34)37-19-21-38(22-20-37)40-23-28-44(41(31-40)32-47)52-33-35-13-17-39(18-14-35)46(49)53-43-26-24-42(25-27-43)50-29-8-6-7-9-30-51-45(48)4-2/h4,23-28,31-32,34-39,47H,2-3,5-22,29-30,33H2,1H3/b47-32+
InChIKeyJPRHZXYEEAXXLH-IUQVKIOSSA-N
MW728.03 g/mol
LogP11.41
Rot. Bonds20

About [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[4-[4-(4-butylcyclohexyl)cyclohexyl]-2-methanimidoylphenoxy]methyl]cyclohexane-1-carboxylate

[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[4-[4-(4-butylcyclohexyl)cyclohexyl]-2-methanimidoylphenoxy]methyl]cyclohexane-1-carboxylate (PubChem CID 153435634) has the molecular formula C46H65NO6 and a molecular weight of 728.03 g/mol. Its IUPAC name is [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[4-[4-(4-butylcyclohexyl)cyclohexyl]-2-methanimidoylphenoxy]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[4-[4-(4-butylcyclohexyl)cyclohexyl]-2-methanimidoylphenoxy]methyl]cyclohexane-1-carboxylate
PubChem CID153435634
Molecular FormulaC46H65NO6
Molecular Weight728.03 g/mol
Exact Mass727.48
IUPAC Name[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[4-[4-(4-butylcyclohexyl)cyclohexyl]-2-methanimidoylphenoxy]methyl]cyclohexane-1-carboxylate
SMILES[H]/N=C/c1cc(C2CCC(C3CCC(CCCC)CC3)CC2)ccc1OCC1CCC(C(=O)Oc2ccc(OCCCCCCOC(=O)C=C)cc2)CC1
InChIInChI=1S/C46H65NO6/c1-3-5-10-34-11-15-36(16-12-34)37-19-21-38(22-20-37)40-23-28-44(41(31-40)32-47)52-33-35-13-17-39(18-14-35)46(49)53-43-26-24-42(25-27-43)50-29-8-6-7-9-30-51-45(48)4-2/h4,23-28,31-32,34-39,47H,2-3,5-22,29-30,33H2,1H3/b47-32+
InChIKeyJPRHZXYEEAXXLH-IUQVKIOSSA-N
XLogP11.41
TPSA94.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.03
LogP ≤ 511.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[4-[4-(4-butylcyclohexyl)cyclohexyl]-2-methanimidoylphenoxy]methyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

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
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[(E)-[2,3-dihydro-1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexane-1-carboxylate
CID 129146230
[4-(6-propanoyloxyhexoxy)phenyl] 4-[[3-formyl-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate
CID 167130964
2-[2-[2-(1,3-benzothiazol-2-ylamino)ethoxy]ethoxy]ethyl prop-2-enoate;2-(1,3-benzothiazol-2-ylamino)ethyl prop-2-enoate;6-(1,3-benzothiazol-2-ylamino)hexyl prop-2-enoate;ethane;tris(4-O-[2-methanimidoyl-4-(4-propylcyclohexyl)phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate)
CID 160756250
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate
CID 21036152
[4-(4-hexylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate
CID 147715552
[2-methanimidoyl-4-(3-methanimidoyl-4-methoxyphenyl)phenyl] 4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexane-1-carboxylate
CID 167166410
4-O-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[8-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]octoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexyl] 1-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate
CID 162775589
1,3-benzothiazol-2-amine;[2-methanimidoyl-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145123365
4-O-[2-[(E)-[1,3-benzothiazol-2-yl(3-prop-2-enoyloxypropyl)hydrazinylidene]methyl]-4-(4-pentylcyclohexyl)phenyl] 1-O-[4-(3-prop-2-enoyloxypropoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 140936769
cyclobutane;4-[3-(4-ethenylphenoxy)-2-methoxypropoxy]butyl prop-2-enoate;[2-methoxy-5-(4-propylcyclohexyl)phenyl]methanimine;prop-2-enal
CID 145312750
[3-methanimidoyl-4-[4-(3-prop-2-enoyloxypropoxy)cyclohexanecarbonyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate
CID 130417233

Frequently Asked Questions

What is the IUPAC name of [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[4-[4-(4-butylcyclohexyl)cyclohexyl]-2-methanimidoylphenoxy]methyl]cyclohexane-1-carboxylate?
The IUPAC name of [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[4-[4-(4-butylcyclohexyl)cyclohexyl]-2-methanimidoylphenoxy]methyl]cyclohexane-1-carboxylate (CID 153435634) is [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[4-[4-(4-butylcyclohexyl)cyclohexyl]-2-methanimidoylphenoxy]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[4-[4-(4-butylcyclohexyl)cyclohexyl]-2-methanimidoylphenoxy]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[4-[4-(4-butylcyclohexyl)cyclohexyl]-2-methanimidoylphenoxy]methyl]cyclohexane-1-carboxylate is [H]/N=C/c1cc(C2CCC(C3CCC(CCCC)CC3)CC2)ccc1OCC1CCC(C(=O)Oc2ccc(OCCCCCCOC(=O)C=C)cc2)CC1.
What is the InChIKey of [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[4-[4-(4-butylcyclohexyl)cyclohexyl]-2-methanimidoylphenoxy]methyl]cyclohexane-1-carboxylate?
The InChIKey is JPRHZXYEEAXXLH-IUQVKIOSSA-N. The full InChI is InChI=1S/C46H65NO6/c1-3-5-10-34-11-15-36(16-12-34)37-19-21-38(22-20-37)40-23-28-44(41(31-40)32-47)52-33-35-13-17-39(18-14-35)46(49)53-43-26-24-42(25-27-43)50-29-8-6-7-9-30-51-45(48)4-2/h4,23-28,31-32,34-39,47H,2-3,5-22,29-30,33H2,1H3/b47-32+.
What are the key properties of [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[4-[4-(4-butylcyclohexyl)cyclohexyl]-2-methanimidoylphenoxy]methyl]cyclohexane-1-carboxylate?
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[4-[4-(4-butylcyclohexyl)cyclohexyl]-2-methanimidoylphenoxy]methyl]cyclohexane-1-carboxylate has a molecular weight of 728.03 g/mol, XLogP of 11.41, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[4-[4-(4-butylcyclohexyl)cyclohexyl]-2-methanimidoylphenoxy]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 153435634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).