2-[4-[5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2-(4-hydroxybutoxy)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate

C51H67FO10 — CID 139427834

IUPAC2-[4-[5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2-(4-hydroxybutoxy)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1ccc(-c2cc(-c3ccc(C4CCC(C5CCC(CCC)CC5)CC4)cc3F)cc(OCCOC(=O)C(=C)C)c2OCCCCO)cc1OCCO
InChIInChI=1S/C51H67FO10/c1-6-9-36-10-12-37(13-11-36)38-14-16-39(17-15-38)40-18-20-43(45(52)31-40)42-30-44(49(60-24-8-7-22-53)48(33-42)59-27-29-62-51(56)35(4)5)41-19-21-46(47(32-41)57-25-23-54)58-26-28-61-50(55)34(2)3/h18-21,30-33,36-39,53-54H,2,4,6-17,22-29H2,1,3,5H3
InChIKeyQZACLWOCSQCDHL-UHFFFAOYSA-N
MW859.08 g/mol
LogP10.56
Rot. Bonds24

About 2-[4-[5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2-(4-hydroxybutoxy)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate

2-[4-[5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2-(4-hydroxybutoxy)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 139427834) has the molecular formula C51H67FO10 and a molecular weight of 859.08 g/mol. Its IUPAC name is 2-[4-[5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2-(4-hydroxybutoxy)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[4-[5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2-(4-hydroxybutoxy)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate
PubChem CID139427834
Molecular FormulaC51H67FO10
Molecular Weight859.08 g/mol
Exact Mass858.47
IUPAC Name2-[4-[5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2-(4-hydroxybutoxy)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1ccc(-c2cc(-c3ccc(C4CCC(C5CCC(CCC)CC5)CC4)cc3F)cc(OCCOC(=O)C(=C)C)c2OCCCCO)cc1OCCO
InChIInChI=1S/C51H67FO10/c1-6-9-36-10-12-37(13-11-36)38-14-16-39(17-15-38)40-18-20-43(45(52)31-40)42-30-44(49(60-24-8-7-22-53)48(33-42)59-27-29-62-51(56)35(4)5)41-19-21-46(47(32-41)57-25-23-54)58-26-28-61-50(55)34(2)3/h18-21,30-33,36-39,53-54H,2,4,6-17,22-29H2,1,3,5H3
InChIKeyQZACLWOCSQCDHL-UHFFFAOYSA-N
XLogP10.56
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.08
LogP ≤ 510.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[4-[5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2-(4-hydroxybutoxy)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate with MolForge

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Related Compounds

[5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)-3-[3-(2-hydroxyethoxy)-4-(2-oxopropanoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 153425328
2-[2-(2-hydroxyethoxy)-5-(4-propylcyclohexyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 134193064
3-[5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
CID 134193422
3-[5-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-(3-hydroxypropoxy)-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 139377964
3-[5-[2-fluoro-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 139377908
2-[5-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl 2-methylprop-2-enoate
CID 139377629
3-[5-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]phenyl]propyl 2-methylprop-2-enoate
CID 139377698
3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
CID 134200643
2-O-[2-[[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate
CID 155156684
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-heptoxybenzene
CID 67737369
2-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]ethyl 2-methylprop-2-enoate
CID 134193415
3-[2-(2-hydroxyethoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate
CID 134193424

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2-(4-hydroxybutoxy)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[4-[5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2-(4-hydroxybutoxy)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate (CID 139427834) is 2-[4-[5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2-(4-hydroxybutoxy)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[4-[5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2-(4-hydroxybutoxy)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[4-[5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2-(4-hydroxybutoxy)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1ccc(-c2cc(-c3ccc(C4CCC(C5CCC(CCC)CC5)CC4)cc3F)cc(OCCOC(=O)C(=C)C)c2OCCCCO)cc1OCCO.
What is the InChIKey of 2-[4-[5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2-(4-hydroxybutoxy)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate?
The InChIKey is QZACLWOCSQCDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H67FO10/c1-6-9-36-10-12-37(13-11-36)38-14-16-39(17-15-38)40-18-20-43(45(52)31-40)42-30-44(49(60-24-8-7-22-53)48(33-42)59-27-29-62-51(56)35(4)5)41-19-21-46(47(32-41)57-25-23-54)58-26-28-61-50(55)34(2)3/h18-21,30-33,36-39,53-54H,2,4,6-17,22-29H2,1,3,5H3.
What are the key properties of 2-[4-[5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2-(4-hydroxybutoxy)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate?
2-[4-[5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2-(4-hydroxybutoxy)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 859.08 g/mol, XLogP of 10.56, 24 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2-(4-hydroxybutoxy)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 139427834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).