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

C31H42O3 — CID 134193326

IUPAC2-[2-(2-hydroxyethyl)-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1cc(-c2ccc(C3CCC(CCCCC)CC3)cc2)ccc1CCO
InChIInChI=1S/C31H42O3/c1-4-5-6-7-24-8-10-25(11-9-24)26-12-14-27(15-13-26)29-17-16-28(18-20-32)30(22-29)19-21-34-31(33)23(2)3/h12-17,22,24-25,32H,2,4-11,18-21H2,1,3H3
InChIKeyBPXFLEZIECZUKY-UHFFFAOYSA-N
MW462.67 g/mol
LogP7.40
Rot. Bonds12

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

2-[2-(2-hydroxyethyl)-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate (PubChem CID 134193326) has the molecular formula C31H42O3 and a molecular weight of 462.67 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethyl)-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-(2-hydroxyethyl)-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
PubChem CID134193326
Molecular FormulaC31H42O3
Molecular Weight462.67 g/mol
Exact Mass462.31
IUPAC Name2-[2-(2-hydroxyethyl)-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1cc(-c2ccc(C3CCC(CCCCC)CC3)cc2)ccc1CCO
InChIInChI=1S/C31H42O3/c1-4-5-6-7-24-8-10-25(11-9-24)26-12-14-27(15-13-26)29-17-16-28(18-20-32)30(22-29)19-21-34-31(33)23(2)3/h12-17,22,24-25,32H,2,4-11,18-21H2,1,3H3
InChIKeyBPXFLEZIECZUKY-UHFFFAOYSA-N
XLogP7.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.67
LogP ≤ 57.40
H-Bond Donors ≤ 51
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-(dimethylamino)ethyl]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193485
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
2-[5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl 2-methylprop-2-enoate
CID 138735535
3-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butyl]phenyl]propyl 2-methylprop-2-enoate
CID 134193477
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
[4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-(2-hydroxyprop-2-enoyloxymethyl)-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylpropanoate
CID 146668707
2-[5-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-(3-hydroxypropyl)-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 134193849
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
2-[2-(2-hydroxyethyl)-5-[4-(4-methylcyclohexyl)phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 145122691
3-[5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
CID 134193422

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethyl)-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-(2-hydroxyethyl)-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate (CID 134193326) is 2-[2-(2-hydroxyethyl)-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-(2-hydroxyethyl)-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-(2-hydroxyethyl)-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1cc(-c2ccc(C3CCC(CCCCC)CC3)cc2)ccc1CCO.
What is the InChIKey of 2-[2-(2-hydroxyethyl)-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate?
The InChIKey is BPXFLEZIECZUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O3/c1-4-5-6-7-24-8-10-25(11-9-24)26-12-14-27(15-13-26)29-17-16-28(18-20-32)30(22-29)19-21-34-31(33)23(2)3/h12-17,22,24-25,32H,2,4-11,18-21H2,1,3H3.
What are the key properties of 2-[2-(2-hydroxyethyl)-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate?
2-[2-(2-hydroxyethyl)-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate has a molecular weight of 462.67 g/mol, XLogP of 7.40, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethyl)-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 134193326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).