[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate

C39H48O5 — CID 156734561

IUPAC[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)cc2)cc1
InChIInChI=1S/C39H48O5/c1-3-5-8-11-30-12-14-31(15-13-30)32-16-18-33(19-17-32)34-20-22-35(23-21-34)39(41)44-37-26-24-36(25-27-37)42-28-9-6-7-10-29-43-38(40)4-2/h4,16-27,30-31H,2-3,5-15,28-29H2,1H3
InChIKeyXJHNELUWXPCUOZ-UHFFFAOYSA-N
MW596.81 g/mol
LogP10.10
Rot. Bonds17

About [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate

[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate (PubChem CID 156734561) has the molecular formula C39H48O5 and a molecular weight of 596.81 g/mol. Its IUPAC name is [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate.

Molecular Properties

Compound Name[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
PubChem CID156734561
Molecular FormulaC39H48O5
Molecular Weight596.81 g/mol
Exact Mass596.35
IUPAC Name[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)cc2)cc1
InChIInChI=1S/C39H48O5/c1-3-5-8-11-30-12-14-31(15-13-30)32-16-18-33(19-17-32)34-20-22-35(23-21-34)39(41)44-37-26-24-36(25-27-37)42-28-9-6-7-10-29-43-38(40)4-2/h4,16-27,30-31H,2-3,5-15,28-29H2,1H3
InChIKeyXJHNELUWXPCUOZ-UHFFFAOYSA-N
XLogP10.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.81
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate with MolForge

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Related Compounds

6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate
CID 21036152
[4-(4-propylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 20645975
[4-(4-pentylcyclohexyl)phenyl] 4-(8-propanoyloxyoctoxy)benzoate
CID 58027848
[4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate
CID 71345427
(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
CID 23334653
methane;[4-[[4-(4-pentylcyclohexyl)phenyl]methyl]phenoxy]methyl prop-2-enoate;[4-(prop-2-enoyloxymethoxy)phenyl] 4-[4-[4-(2-prop-2-enoyloxyacetyl)oxycyclohexyl]phenyl]benzoate;prop-2-enoyloxymethyl prop-2-enoate
CID 157142839
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
[4-(4-cyanophenyl)phenoxy]methyl prop-2-enoate;[4-(4-cyanophenyl)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;(4-cyanophenyl) 4-(prop-2-enoyloxymethoxy)benzoate;[4-(3,4-difluorophenyl)phenoxy]methyl prop-2-enoate;[4-(4-hexoxyphenyl)phenoxy]methyl prop-2-enoate;(4-methoxyphenyl) 4-(prop-2-enoyloxymethoxy)benzoate;[4-(4-pentylcyclohexyl)phenoxy]methyl prop-2-enoate;[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl prop-2-enoate;[4-(trifluoromethoxy)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 159056807
(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
1-(4-nonylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539126
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032
1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20538876

Frequently Asked Questions

What is the IUPAC name of [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate?
The IUPAC name of [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate (CID 156734561) is [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate.
What is the SMILES notation for [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate?
The canonical SMILES for [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate is C=CC(=O)OCCCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)cc2)cc1.
What is the InChIKey of [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate?
The InChIKey is XJHNELUWXPCUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48O5/c1-3-5-8-11-30-12-14-31(15-13-30)32-16-18-33(19-17-32)34-20-22-35(23-21-34)39(41)44-37-26-24-36(25-27-37)42-28-9-6-7-10-29-43-38(40)4-2/h4,16-27,30-31H,2-3,5-15,28-29H2,1H3.
What are the key properties of [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate?
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate has a molecular weight of 596.81 g/mol, XLogP of 10.10, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate is sourced from PubChem (CID 156734561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).