2-[4-[4-[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate

C40H47FO8 — CID 134244334

IUPAC2-[4-[4-[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCCOc1ccc(-c2ccc(-c3ccc(C4CCC(CCCCF)CC4)cc3)cc2)cc1OCCOC(=O)C(=C)CO
InChIInChI=1S/C40H47FO8/c1-28(26-42)39(44)48-23-21-46-37-19-18-36(25-38(37)47-22-24-49-40(45)29(2)27-43)35-16-14-34(15-17-35)33-12-10-32(11-13-33)31-8-6-30(7-9-31)5-3-4-20-41/h10-19,25,30-31,42-43H,1-9,20-24,26-27H2
InChIKeyFJFNEOAQBUYDEO-UHFFFAOYSA-N
MW674.81 g/mol
LogP7.38
Rot. Bonds19

About 2-[4-[4-[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate

2-[4-[4-[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate (PubChem CID 134244334) has the molecular formula C40H47FO8 and a molecular weight of 674.81 g/mol. Its IUPAC name is 2-[4-[4-[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name2-[4-[4-[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
PubChem CID134244334
Molecular FormulaC40H47FO8
Molecular Weight674.81 g/mol
Exact Mass674.33
IUPAC Name2-[4-[4-[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCCOc1ccc(-c2ccc(-c3ccc(C4CCC(CCCCF)CC4)cc3)cc2)cc1OCCOC(=O)C(=C)CO
InChIInChI=1S/C40H47FO8/c1-28(26-42)39(44)48-23-21-46-37-19-18-36(25-38(37)47-22-24-49-40(45)29(2)27-43)35-16-14-34(15-17-35)33-12-10-32(11-13-33)31-8-6-30(7-9-31)5-3-4-20-41/h10-19,25,30-31,42-43H,1-9,20-24,26-27H2
InChIKeyFJFNEOAQBUYDEO-UHFFFAOYSA-N
XLogP7.38
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.81
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[4-[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[2-(1,3-dihydroxy-2-methylpropoxy)ethoxy]-5-[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 145275779
2-[4-[3-ethyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135172668
[4-[3-ethyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
CID 135172816
2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135164111
[2-[[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246556
[3-[3-(hydroxymethyl)buta-1,3-dien-2-yloxymethoxy]-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
CID 161330207
4-[5-[2-ethyl-4-[4-(4-heptylcyclohexyl)phenyl]phenyl]-2-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol
CID 135247770
2-[2-(2-hydroxyethoxy)-5-(4-propylcyclohexyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 134193064
[4-[2-ethyl-4-(4-propylcyclohexyl)phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
CID 135164178
2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[2-methyl-4-(4-pentylcyclohexyl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 134244892
2-[3-(2-methoxyethoxy)-5-(4-pentylcyclohexyl)phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 145275825
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244900

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of 2-[4-[4-[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate (CID 134244334) is 2-[4-[4-[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for 2-[4-[4-[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for 2-[4-[4-[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCCOc1ccc(-c2ccc(-c3ccc(C4CCC(CCCCF)CC4)cc3)cc2)cc1OCCOC(=O)C(=C)CO.
What is the InChIKey of 2-[4-[4-[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is FJFNEOAQBUYDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47FO8/c1-28(26-42)39(44)48-23-21-46-37-19-18-36(25-38(37)47-22-24-49-40(45)29(2)27-43)35-16-14-34(15-17-35)33-12-10-32(11-13-33)31-8-6-30(7-9-31)5-3-4-20-41/h10-19,25,30-31,42-43H,1-9,20-24,26-27H2.
What are the key properties of 2-[4-[4-[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?
2-[4-[4-[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 674.81 g/mol, XLogP of 7.38, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 134244334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).