[2-(4-cyclohexyl-2-ethylphenyl)-5-(3-hydroxypropyl)phenyl]methyl 2-methylprop-2-enoate

C28H36O3 — CID 134200902

IUPAC[2-(4-cyclohexyl-2-ethylphenyl)-5-(3-hydroxypropyl)phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cc(CCCO)ccc1-c1ccc(C2CCCCC2)cc1CC
InChIInChI=1S/C28H36O3/c1-4-22-18-24(23-10-6-5-7-11-23)13-15-26(22)27-14-12-21(9-8-16-29)17-25(27)19-31-28(30)20(2)3/h12-15,17-18,23,29H,2,4-11,16,19H2,1,3H3
InChIKeyRGZOCXWDRFIAHG-UHFFFAOYSA-N
MW420.59 g/mol
LogP6.51
Rot. Bonds9

About [2-(4-cyclohexyl-2-ethylphenyl)-5-(3-hydroxypropyl)phenyl]methyl 2-methylprop-2-enoate

[2-(4-cyclohexyl-2-ethylphenyl)-5-(3-hydroxypropyl)phenyl]methyl 2-methylprop-2-enoate (PubChem CID 134200902) has the molecular formula C28H36O3 and a molecular weight of 420.59 g/mol. Its IUPAC name is [2-(4-cyclohexyl-2-ethylphenyl)-5-(3-hydroxypropyl)phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-(4-cyclohexyl-2-ethylphenyl)-5-(3-hydroxypropyl)phenyl]methyl 2-methylprop-2-enoate
PubChem CID134200902
Molecular FormulaC28H36O3
Molecular Weight420.59 g/mol
Exact Mass420.27
IUPAC Name[2-(4-cyclohexyl-2-ethylphenyl)-5-(3-hydroxypropyl)phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cc(CCCO)ccc1-c1ccc(C2CCCCC2)cc1CC
InChIInChI=1S/C28H36O3/c1-4-22-18-24(23-10-6-5-7-11-23)13-15-26(22)27-14-12-21(9-8-16-29)17-25(27)19-31-28(30)20(2)3/h12-15,17-18,23,29H,2,4-11,16,19H2,1,3H3
InChIKeyRGZOCXWDRFIAHG-UHFFFAOYSA-N
XLogP6.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.59
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(4-cyclohexylphenyl)-3-methylphenyl]-5-(2-hydroxyethyl)phenyl]methyl 2-methylprop-2-enoate
CID 134201033
2-[5-[2-ethyl-4-(4-methylcyclohexyl)phenyl]-2-[4-(3-hydroxypropyl)phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 145122647
3-[4-[2-[4-[2-ethyl-4-(3-hydroxypropyl)phenyl]-3-fluorophenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate
CID 118699996
2-[5-cyclohexyl-2-[4-(2-hydroxyethoxy)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134200423
2-[4-[3-ethyl-4-[2-ethyl-4-(3-hydroxypropyl)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 118699985
[5-(3-fluoropropyl)-2-[4-(2-hydroxyethyl)phenyl]phenyl]methyl 2-methylprop-2-enoate
CID 134193218
2-[3-cyclohexyl-6-[4-(3-hydroxypropyl)phenyl]-2-[2-(2-methylprop-2-enoxy)ethyl]-4-(2-methylprop-2-enoyloxymethyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 134198145
[2-[[4-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]methyl]-3-(3-hydroxypropoxy)propyl] 2-methylprop-2-enoate
CID 134244714
3-[4-(4-cyclohexylcyclohexyl)-2-(2-methylprop-2-enoyloxymethyl)phenyl]propanoic acid
CID 134200855
[2-(4-cyclohexylphenyl)-5-(hydroxymethyl)phenyl] 2-methylprop-2-enoate
CID 134200413
3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethyl)phenyl]propyl 2-methylprop-2-enoate
CID 134200718
2-[2-[2-[3-ethyl-4-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate
CID 134193731

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyclohexyl-2-ethylphenyl)-5-(3-hydroxypropyl)phenyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [2-(4-cyclohexyl-2-ethylphenyl)-5-(3-hydroxypropyl)phenyl]methyl 2-methylprop-2-enoate (CID 134200902) is [2-(4-cyclohexyl-2-ethylphenyl)-5-(3-hydroxypropyl)phenyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [2-(4-cyclohexyl-2-ethylphenyl)-5-(3-hydroxypropyl)phenyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [2-(4-cyclohexyl-2-ethylphenyl)-5-(3-hydroxypropyl)phenyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1cc(CCCO)ccc1-c1ccc(C2CCCCC2)cc1CC.
What is the InChIKey of [2-(4-cyclohexyl-2-ethylphenyl)-5-(3-hydroxypropyl)phenyl]methyl 2-methylprop-2-enoate?
The InChIKey is RGZOCXWDRFIAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O3/c1-4-22-18-24(23-10-6-5-7-11-23)13-15-26(22)27-14-12-21(9-8-16-29)17-25(27)19-31-28(30)20(2)3/h12-15,17-18,23,29H,2,4-11,16,19H2,1,3H3.
What are the key properties of [2-(4-cyclohexyl-2-ethylphenyl)-5-(3-hydroxypropyl)phenyl]methyl 2-methylprop-2-enoate?
[2-(4-cyclohexyl-2-ethylphenyl)-5-(3-hydroxypropyl)phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 420.59 g/mol, XLogP of 6.51, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyclohexyl-2-ethylphenyl)-5-(3-hydroxypropyl)phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 134200902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).