[4-[4-[4-[2-(4-heptylcyclohexyl)ethyl]-1-[4-[4-(2-methylprop-2-enoyloxy)phenoxy]phenyl]cyclohexyl]phenoxy]phenyl] 2-methylprop-2-enoate

C53H64O6 — CID 89417616

IUPAC[4-[4-[4-[2-(4-heptylcyclohexyl)ethyl]-1-[4-[4-(2-methylprop-2-enoyloxy)phenoxy]phenyl]cyclohexyl]phenoxy]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(OC(=O)C(=C)C)cc5)cc4)CCC(CCC4CCC(CCCCCCC)CC4)CC3)cc2)cc1
InChIInChI=1S/C53H64O6/c1-6-7-8-9-10-11-40-12-14-41(15-13-40)16-17-42-34-36-53(37-35-42,43-18-22-45(23-19-43)56-47-26-30-49(31-27-47)58-51(54)38(2)3)44-20-24-46(25-21-44)57-48-28-32-50(33-29-48)59-52(55)39(4)5/h18-33,40-42H,2,4,6-17,34-37H2,1,3,5H3
InChIKeyRHZROMLQXOCGQF-UHFFFAOYSA-N
MW797.09 g/mol
LogP14.66
Rot. Bonds19

About [4-[4-[4-[2-(4-heptylcyclohexyl)ethyl]-1-[4-[4-(2-methylprop-2-enoyloxy)phenoxy]phenyl]cyclohexyl]phenoxy]phenyl] 2-methylprop-2-enoate

[4-[4-[4-[2-(4-heptylcyclohexyl)ethyl]-1-[4-[4-(2-methylprop-2-enoyloxy)phenoxy]phenyl]cyclohexyl]phenoxy]phenyl] 2-methylprop-2-enoate (PubChem CID 89417616) has the molecular formula C53H64O6 and a molecular weight of 797.09 g/mol. Its IUPAC name is [4-[4-[4-[2-(4-heptylcyclohexyl)ethyl]-1-[4-[4-(2-methylprop-2-enoyloxy)phenoxy]phenyl]cyclohexyl]phenoxy]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4-[4-[2-(4-heptylcyclohexyl)ethyl]-1-[4-[4-(2-methylprop-2-enoyloxy)phenoxy]phenyl]cyclohexyl]phenoxy]phenyl] 2-methylprop-2-enoate
PubChem CID89417616
Molecular FormulaC53H64O6
Molecular Weight797.09 g/mol
Exact Mass796.47
IUPAC Name[4-[4-[4-[2-(4-heptylcyclohexyl)ethyl]-1-[4-[4-(2-methylprop-2-enoyloxy)phenoxy]phenyl]cyclohexyl]phenoxy]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(OC(=O)C(=C)C)cc5)cc4)CCC(CCC4CCC(CCCCCCC)CC4)CC3)cc2)cc1
InChIInChI=1S/C53H64O6/c1-6-7-8-9-10-11-40-12-14-41(15-13-40)16-17-42-34-36-53(37-35-42,43-18-22-45(23-19-43)56-47-26-30-49(31-27-47)58-51(54)38(2)3)44-20-24-46(25-21-44)57-48-28-32-50(33-29-48)59-52(55)39(4)5/h18-33,40-42H,2,4,6-17,34-37H2,1,3,5H3
InChIKeyRHZROMLQXOCGQF-UHFFFAOYSA-N
XLogP14.66
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.09
LogP ≤ 514.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[4-[4-[2-(4-heptylcyclohexyl)ethyl]-1-[4-[4-(2-methylprop-2-enoyloxy)phenoxy]phenyl]cyclohexyl]phenoxy]phenyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[4-[4-(4-heptylcyclohexyl)-1-[4-(2-methylprop-2-enoyloxy)phenyl]cyclohexyl]phenyl] 2-methylprop-2-enoate
CID 89417596
[4-[1-[4-(2-methylprop-2-enoyloxy)phenyl]-4-(4-pentylcyclohexyl)cyclohexyl]phenyl] 2-methylprop-2-enoate
CID 89349323
1-[4-[2-(4-decylcyclohexyl)ethyl]-1-[4-(4-nitrophenoxy)phenyl]cyclohexyl]-4-(4-nitrophenoxy)benzene
CID 57189896
1-(4-nitrophenoxy)-4-[1-[4-(4-nitrophenoxy)phenyl]-4-[2-(4-nonadecylcyclohexyl)ethyl]cyclohexyl]benzene
CID 54114865
3-[4-[1-[4-(3-aminophenoxy)phenyl]-4-heptylcyclohexyl]phenoxy]aniline
CID 19873674
3-[4-[1-[4-(3-aminophenoxy)phenyl]-4-(4-pentadecylcyclohexyl)cyclohexyl]phenoxy]aniline;3-[4-[1-[4-(3-aminophenoxy)phenyl]-4-(4-tetradecylcyclohexyl)cyclohexyl]phenoxy]aniline
CID 160676942
4-[4-[1-[4-(4-aminophenoxy)phenyl]-4-[1-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenoxy]aniline
CID 70662865
4-[1-(4-hydroxyphenyl)-4-(4-nonylcyclohexyl)cyclohexyl]phenol
CID 19873605
(4-nonylcyclohexyl) 2-methylprop-2-enoate
CID 141237341
4-[1-(4-aminophenyl)-4-[(4-hexylcyclohexyl)methyl]cyclohexyl]aniline
CID 22316010
4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline
CID 22316145
4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-[2-(4-octylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline
CID 22316086

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[2-(4-heptylcyclohexyl)ethyl]-1-[4-[4-(2-methylprop-2-enoyloxy)phenoxy]phenyl]cyclohexyl]phenoxy]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[4-[4-[2-(4-heptylcyclohexyl)ethyl]-1-[4-[4-(2-methylprop-2-enoyloxy)phenoxy]phenyl]cyclohexyl]phenoxy]phenyl] 2-methylprop-2-enoate (CID 89417616) is [4-[4-[4-[2-(4-heptylcyclohexyl)ethyl]-1-[4-[4-(2-methylprop-2-enoyloxy)phenoxy]phenyl]cyclohexyl]phenoxy]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4-[4-[2-(4-heptylcyclohexyl)ethyl]-1-[4-[4-(2-methylprop-2-enoyloxy)phenoxy]phenyl]cyclohexyl]phenoxy]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[4-[4-[2-(4-heptylcyclohexyl)ethyl]-1-[4-[4-(2-methylprop-2-enoyloxy)phenoxy]phenyl]cyclohexyl]phenoxy]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(OC(=O)C(=C)C)cc5)cc4)CCC(CCC4CCC(CCCCCCC)CC4)CC3)cc2)cc1.
What is the InChIKey of [4-[4-[4-[2-(4-heptylcyclohexyl)ethyl]-1-[4-[4-(2-methylprop-2-enoyloxy)phenoxy]phenyl]cyclohexyl]phenoxy]phenyl] 2-methylprop-2-enoate?
The InChIKey is RHZROMLQXOCGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H64O6/c1-6-7-8-9-10-11-40-12-14-41(15-13-40)16-17-42-34-36-53(37-35-42,43-18-22-45(23-19-43)56-47-26-30-49(31-27-47)58-51(54)38(2)3)44-20-24-46(25-21-44)57-48-28-32-50(33-29-48)59-52(55)39(4)5/h18-33,40-42H,2,4,6-17,34-37H2,1,3,5H3.
What are the key properties of [4-[4-[4-[2-(4-heptylcyclohexyl)ethyl]-1-[4-[4-(2-methylprop-2-enoyloxy)phenoxy]phenyl]cyclohexyl]phenoxy]phenyl] 2-methylprop-2-enoate?
[4-[4-[4-[2-(4-heptylcyclohexyl)ethyl]-1-[4-[4-(2-methylprop-2-enoyloxy)phenoxy]phenyl]cyclohexyl]phenoxy]phenyl] 2-methylprop-2-enoate has a molecular weight of 797.09 g/mol, XLogP of 14.66, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[2-(4-heptylcyclohexyl)ethyl]-1-[4-[4-(2-methylprop-2-enoyloxy)phenoxy]phenyl]cyclohexyl]phenoxy]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 89417616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).