[(1R,2R)-2-[4-[3-(4-heptylcyclohexyl)prop-2-enoxy]benzoyl]oxy-1,2-diphenylethyl] 4-[3-(4-heptylcyclohexyl)prop-2-enoxy]benzoate

C60H78O6 — CID 54236220

IUPAC[(1R,2R)-2-[4-[3-(4-heptylcyclohexyl)prop-2-enoxy]benzoyl]oxy-1,2-diphenylethyl] 4-[3-(4-heptylcyclohexyl)prop-2-enoxy]benzoate
SMILESCCCCCCCC1CCC(C=CCOc2ccc(C(=O)O[C@H](c3ccccc3)[C@H](OC(=O)c3ccc(OCC=CC4CCC(CCCCCCC)CC4)cc3)c3ccccc3)cc2)CC1
InChIInChI=1S/C60H78O6/c1-3-5-7-9-13-21-47-29-33-49(34-30-47)23-19-45-63-55-41-37-53(38-42-55)59(61)65-57(51-25-15-11-16-26-51)58(52-27-17-12-18-28-52)66-60(62)54-39-43-56(44-40-54)64-46-20-24-50-35-31-48(32-36-50)22-14-10-8-6-4-2/h11-12,15-20,23-28,37-44,47-50,57-58H,3-10,13-14,21-22,29-36,45-46H2,1-2H3/t47?,48?,49?,50?,57-,58-/m1/s1
InChIKeyQMTJWOKHQNEACQ-PEDMGUIHSA-N
MW895.28 g/mol
LogP16.39
Rot. Bonds27

About [(1R,2R)-2-[4-[3-(4-heptylcyclohexyl)prop-2-enoxy]benzoyl]oxy-1,2-diphenylethyl] 4-[3-(4-heptylcyclohexyl)prop-2-enoxy]benzoate

[(1R,2R)-2-[4-[3-(4-heptylcyclohexyl)prop-2-enoxy]benzoyl]oxy-1,2-diphenylethyl] 4-[3-(4-heptylcyclohexyl)prop-2-enoxy]benzoate (PubChem CID 54236220) has the molecular formula C60H78O6 and a molecular weight of 895.28 g/mol. Its IUPAC name is [(1R,2R)-2-[4-[3-(4-heptylcyclohexyl)prop-2-enoxy]benzoyl]oxy-1,2-diphenylethyl] 4-[3-(4-heptylcyclohexyl)prop-2-enoxy]benzoate.

Molecular Properties

Compound Name[(1R,2R)-2-[4-[3-(4-heptylcyclohexyl)prop-2-enoxy]benzoyl]oxy-1,2-diphenylethyl] 4-[3-(4-heptylcyclohexyl)prop-2-enoxy]benzoate
PubChem CID54236220
Molecular FormulaC60H78O6
Molecular Weight895.28 g/mol
Exact Mass894.58
IUPAC Name[(1R,2R)-2-[4-[3-(4-heptylcyclohexyl)prop-2-enoxy]benzoyl]oxy-1,2-diphenylethyl] 4-[3-(4-heptylcyclohexyl)prop-2-enoxy]benzoate
SMILESCCCCCCCC1CCC(C=CCOc2ccc(C(=O)O[C@H](c3ccccc3)[C@H](OC(=O)c3ccc(OCC=CC4CCC(CCCCCCC)CC4)cc3)c3ccccc3)cc2)CC1
InChIInChI=1S/C60H78O6/c1-3-5-7-9-13-21-47-29-33-49(34-30-47)23-19-45-63-55-41-37-53(38-42-55)59(61)65-57(51-25-15-11-16-26-51)58(52-27-17-12-18-28-52)66-60(62)54-39-43-56(44-40-54)64-46-20-24-50-35-31-48(32-36-50)22-14-10-8-6-4-2/h11-12,15-20,23-28,37-44,47-50,57-58H,3-10,13-14,21-22,29-36,45-46H2,1-2H3/t47?,48?,49?,50?,57-,58-/m1/s1
InChIKeyQMTJWOKHQNEACQ-PEDMGUIHSA-N
XLogP16.39
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.28
LogP ≤ 516.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2R)-2-[4-[3-(4-heptylcyclohexyl)prop-2-enoxy]benzoyl]oxy-1,2-diphenylethyl] 4-[3-(4-heptylcyclohexyl)prop-2-enoxy]benzoate with MolForge

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Related Compounds

[4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]phenyl] 4-octoxybenzoate
CID 67946240
(4-iodophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate
CID 67945830
(4-cyanophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate
CID 67946216
[(2R)-2-[4-[3-(4-heptylcyclohexyl)propoxy]benzoyl]oxy-2-phenylethyl] 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54032059
1-chloro-4-[3-(4-pentylcyclohexyl)prop-2-enoxy]benzene
CID 57271529
1-fluoro-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzene
CID 67864376
[(1R,2R)-1,2-diphenyl-2-[4-[4-(4-propylcyclohexyl)butyl]benzoyl]oxyethyl] 4-[4-(4-propylcyclohexyl)butyl]benzoate
CID 54548965
4-[(E)-3-(4-heptylcyclohexyl)prop-2-enoxy]benzonitrile
CID 67863615
1-heptoxy-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enyl]benzene
CID 173390578
5-hexyl-2-[4-[(E)-3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane
CID 19818111
methyl 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54374946
(2,2,2-trifluoro-1-phenylethyl) 4-(4-heptylcyclohexyl)benzoate
CID 19825323

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[4-[3-(4-heptylcyclohexyl)prop-2-enoxy]benzoyl]oxy-1,2-diphenylethyl] 4-[3-(4-heptylcyclohexyl)prop-2-enoxy]benzoate?
The IUPAC name of [(1R,2R)-2-[4-[3-(4-heptylcyclohexyl)prop-2-enoxy]benzoyl]oxy-1,2-diphenylethyl] 4-[3-(4-heptylcyclohexyl)prop-2-enoxy]benzoate (CID 54236220) is [(1R,2R)-2-[4-[3-(4-heptylcyclohexyl)prop-2-enoxy]benzoyl]oxy-1,2-diphenylethyl] 4-[3-(4-heptylcyclohexyl)prop-2-enoxy]benzoate.
What is the SMILES notation for [(1R,2R)-2-[4-[3-(4-heptylcyclohexyl)prop-2-enoxy]benzoyl]oxy-1,2-diphenylethyl] 4-[3-(4-heptylcyclohexyl)prop-2-enoxy]benzoate?
The canonical SMILES for [(1R,2R)-2-[4-[3-(4-heptylcyclohexyl)prop-2-enoxy]benzoyl]oxy-1,2-diphenylethyl] 4-[3-(4-heptylcyclohexyl)prop-2-enoxy]benzoate is CCCCCCCC1CCC(C=CCOc2ccc(C(=O)O[C@H](c3ccccc3)[C@H](OC(=O)c3ccc(OCC=CC4CCC(CCCCCCC)CC4)cc3)c3ccccc3)cc2)CC1.
What is the InChIKey of [(1R,2R)-2-[4-[3-(4-heptylcyclohexyl)prop-2-enoxy]benzoyl]oxy-1,2-diphenylethyl] 4-[3-(4-heptylcyclohexyl)prop-2-enoxy]benzoate?
The InChIKey is QMTJWOKHQNEACQ-PEDMGUIHSA-N. The full InChI is InChI=1S/C60H78O6/c1-3-5-7-9-13-21-47-29-33-49(34-30-47)23-19-45-63-55-41-37-53(38-42-55)59(61)65-57(51-25-15-11-16-26-51)58(52-27-17-12-18-28-52)66-60(62)54-39-43-56(44-40-54)64-46-20-24-50-35-31-48(32-36-50)22-14-10-8-6-4-2/h11-12,15-20,23-28,37-44,47-50,57-58H,3-10,13-14,21-22,29-36,45-46H2,1-2H3/t47?,48?,49?,50?,57-,58-/m1/s1.
What are the key properties of [(1R,2R)-2-[4-[3-(4-heptylcyclohexyl)prop-2-enoxy]benzoyl]oxy-1,2-diphenylethyl] 4-[3-(4-heptylcyclohexyl)prop-2-enoxy]benzoate?
[(1R,2R)-2-[4-[3-(4-heptylcyclohexyl)prop-2-enoxy]benzoyl]oxy-1,2-diphenylethyl] 4-[3-(4-heptylcyclohexyl)prop-2-enoxy]benzoate has a molecular weight of 895.28 g/mol, XLogP of 16.39, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[4-[3-(4-heptylcyclohexyl)prop-2-enoxy]benzoyl]oxy-1,2-diphenylethyl] 4-[3-(4-heptylcyclohexyl)prop-2-enoxy]benzoate is sourced from PubChem (CID 54236220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).