2-[2-[2-(dimethylamino)ethyl]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate

C33H47NO2 — CID 134193485

IUPAC2-[2-[2-(dimethylamino)ethyl]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1cc(-c2ccc(C3CCC(CCCCC)CC3)cc2)ccc1CCN(C)C
InChIInChI=1S/C33H47NO2/c1-6-7-8-9-26-10-12-27(13-11-26)28-14-16-29(17-15-28)31-19-18-30(20-22-34(4)5)32(24-31)21-23-36-33(35)25(2)3/h14-19,24,26-27H,2,6-13,20-23H2,1,3-5H3
InChIKeyODCJSCCJFFYJRA-UHFFFAOYSA-N
MW489.74 g/mol
LogP7.97
Rot. Bonds13

About 2-[2-[2-(dimethylamino)ethyl]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate

2-[2-[2-(dimethylamino)ethyl]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate (PubChem CID 134193485) has the molecular formula C33H47NO2 and a molecular weight of 489.74 g/mol. Its IUPAC name is 2-[2-[2-(dimethylamino)ethyl]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-[2-(dimethylamino)ethyl]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
PubChem CID134193485
Molecular FormulaC33H47NO2
Molecular Weight489.74 g/mol
Exact Mass489.36
IUPAC Name2-[2-[2-(dimethylamino)ethyl]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1cc(-c2ccc(C3CCC(CCCCC)CC3)cc2)ccc1CCN(C)C
InChIInChI=1S/C33H47NO2/c1-6-7-8-9-26-10-12-27(13-11-26)28-14-16-29(17-15-28)31-19-18-30(20-22-34(4)5)32(24-31)21-23-36-33(35)25(2)3/h14-19,24,26-27H,2,6-13,20-23H2,1,3-5H3
InChIKeyODCJSCCJFFYJRA-UHFFFAOYSA-N
XLogP7.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.74
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-hydroxyethyl)-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193326
2-[5-(hydroxymethyl)-2-[2-methyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193830
2-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]ethyl 2-methylprop-2-enoate
CID 134193415
3-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butyl]phenyl]propyl 2-methylprop-2-enoate
CID 134193477
2-[5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl 2-methylprop-2-enoate
CID 138735535
[4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-(2-hydroxyprop-2-enoyloxymethyl)-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylpropanoate
CID 146668707
3-[5-[4-(4-pentylcyclohexyl)cyclohexyl]-2-(3-tributoxysilylpropyl)phenyl]propyl 2-methylprop-2-enoate
CID 140837913
2-[2-(3-hydroxypropyl)-5-[4-[4-(5-pentyloxan-2-yl)cyclohexyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 134193800
3-[2-(2-hydroxyethoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate
CID 134193424
3-[5-[2-fluoro-4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 139377984
3-[5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-3-(3-hydroxypropyl)phenyl]propyl 2-methylprop-2-enoate
CID 155300549
3-[5-[4-(4-butylcyclohexyl)-2-ethylphenyl]-2-methyl-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 135139286

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(dimethylamino)ethyl]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-[2-(dimethylamino)ethyl]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate (CID 134193485) is 2-[2-[2-(dimethylamino)ethyl]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-[2-(dimethylamino)ethyl]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-[2-(dimethylamino)ethyl]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1cc(-c2ccc(C3CCC(CCCCC)CC3)cc2)ccc1CCN(C)C.
What is the InChIKey of 2-[2-[2-(dimethylamino)ethyl]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate?
The InChIKey is ODCJSCCJFFYJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47NO2/c1-6-7-8-9-26-10-12-27(13-11-26)28-14-16-29(17-15-28)31-19-18-30(20-22-34(4)5)32(24-31)21-23-36-33(35)25(2)3/h14-19,24,26-27H,2,6-13,20-23H2,1,3-5H3.
What are the key properties of 2-[2-[2-(dimethylamino)ethyl]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate?
2-[2-[2-(dimethylamino)ethyl]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate has a molecular weight of 489.74 g/mol, XLogP of 7.97, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(dimethylamino)ethyl]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 134193485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).