2-[2-(2-hydroxyethyl)-5-[4-(4-methylcyclohexyl)phenyl]phenoxy]ethyl 2-methylprop-2-enoate

C27H34O4 — CID 145122691

IUPAC2-[2-(2-hydroxyethyl)-5-[4-(4-methylcyclohexyl)phenyl]phenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1cc(-c2ccc(C3CCC(C)CC3)cc2)ccc1CCO
InChIInChI=1S/C27H34O4/c1-19(2)27(29)31-17-16-30-26-18-25(13-12-24(26)14-15-28)23-10-8-22(9-11-23)21-6-4-20(3)5-7-21/h8-13,18,20-21,28H,1,4-7,14-17H2,2-3H3
InChIKeyIVGWGCOGWGDODW-UHFFFAOYSA-N
MW422.57 g/mol
LogP5.68
Rot. Bonds9

About 2-[2-(2-hydroxyethyl)-5-[4-(4-methylcyclohexyl)phenyl]phenoxy]ethyl 2-methylprop-2-enoate

2-[2-(2-hydroxyethyl)-5-[4-(4-methylcyclohexyl)phenyl]phenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 145122691) has the molecular formula C27H34O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethyl)-5-[4-(4-methylcyclohexyl)phenyl]phenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-(2-hydroxyethyl)-5-[4-(4-methylcyclohexyl)phenyl]phenoxy]ethyl 2-methylprop-2-enoate
PubChem CID145122691
Molecular FormulaC27H34O4
Molecular Weight422.57 g/mol
Exact Mass422.25
IUPAC Name2-[2-(2-hydroxyethyl)-5-[4-(4-methylcyclohexyl)phenyl]phenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1cc(-c2ccc(C3CCC(C)CC3)cc2)ccc1CCO
InChIInChI=1S/C27H34O4/c1-19(2)27(29)31-17-16-30-26-18-25(13-12-24(26)14-15-28)23-10-8-22(9-11-23)21-6-4-20(3)5-7-21/h8-13,18,20-21,28H,1,4-7,14-17H2,2-3H3
InChIKeyIVGWGCOGWGDODW-UHFFFAOYSA-N
XLogP5.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-hydroxypropyl)-5-[4-(4-methylcyclohexyl)phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylpropanoate
CID 163497687
2-[2-[4-(3-hydroxypropyl)phenyl]-5-[4-(4-methylcyclohexyl)phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 145122876
2-[2-(3-hydroxypropyl)-5-[4-[4-(5-pentyloxan-2-yl)cyclohexyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 134193800
2-[2-(2-hydroxyethyl)-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193326
2-[2-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-5-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 145121894
[5-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-2-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl 2-methylprop-2-enoate
CID 145122332
3-[2-(hydroxymethyl)-5-[2-methyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 145122923
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
2-[2-(2-hydroxyethyl)-5-(2-methyl-4-phenylphenyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 134200563
2-[2-(2-hydroxyethyl)-5-[4-(4-methylcyclohexyl)phenyl]phenyl]ethyl prop-2-enoate
CID 145122016
[5-(2-hydroxyethoxy)-2-[4-(4-methylcyclohexyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 145122769
2-[2-(hydroxymethyl)-5-(4-propylphenyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 134193047

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethyl)-5-[4-(4-methylcyclohexyl)phenyl]phenoxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-(2-hydroxyethyl)-5-[4-(4-methylcyclohexyl)phenyl]phenoxy]ethyl 2-methylprop-2-enoate (CID 145122691) is 2-[2-(2-hydroxyethyl)-5-[4-(4-methylcyclohexyl)phenyl]phenoxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-(2-hydroxyethyl)-5-[4-(4-methylcyclohexyl)phenyl]phenoxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-(2-hydroxyethyl)-5-[4-(4-methylcyclohexyl)phenyl]phenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1cc(-c2ccc(C3CCC(C)CC3)cc2)ccc1CCO.
What is the InChIKey of 2-[2-(2-hydroxyethyl)-5-[4-(4-methylcyclohexyl)phenyl]phenoxy]ethyl 2-methylprop-2-enoate?
The InChIKey is IVGWGCOGWGDODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O4/c1-19(2)27(29)31-17-16-30-26-18-25(13-12-24(26)14-15-28)23-10-8-22(9-11-23)21-6-4-20(3)5-7-21/h8-13,18,20-21,28H,1,4-7,14-17H2,2-3H3.
What are the key properties of 2-[2-(2-hydroxyethyl)-5-[4-(4-methylcyclohexyl)phenyl]phenoxy]ethyl 2-methylprop-2-enoate?
2-[2-(2-hydroxyethyl)-5-[4-(4-methylcyclohexyl)phenyl]phenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 422.57 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethyl)-5-[4-(4-methylcyclohexyl)phenyl]phenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 145122691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).