2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-3-[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenoxy]propyl] 1-O-ethyl oxalate

C49H57FO13 — CID 155156904

IUPAC2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-3-[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenoxy]propyl] 1-O-ethyl oxalate
SMILESC=C(C)C(=O)Oc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3F)cc2)c(OC(=O)C(=C)C)cc1OCC(COC(=O)C(=O)OCC)COC(=O)C(=O)OCC
InChIInChI=1S/C49H57FO13/c1-8-11-12-13-32-14-16-34(17-15-32)37-22-23-38(40(50)24-37)35-18-20-36(21-19-35)39-25-43(63-45(52)31(6)7)42(26-41(39)62-44(51)30(4)5)59-27-33(28-60-48(55)46(53)57-9-2)29-61-49(56)47(54)58-10-3/h18-26,32-34H,4,6,8-17,27-29H2,1-3,5,7H3
InChIKeyZZFIUAKQQXLFGN-UHFFFAOYSA-N
MW872.98 g/mol
LogP9.18
Rot. Bonds20

About 2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-3-[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenoxy]propyl] 1-O-ethyl oxalate

2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-3-[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenoxy]propyl] 1-O-ethyl oxalate (PubChem CID 155156904) has the molecular formula C49H57FO13 and a molecular weight of 872.98 g/mol. Its IUPAC name is 2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-3-[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenoxy]propyl] 1-O-ethyl oxalate.

Molecular Properties

Compound Name2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-3-[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenoxy]propyl] 1-O-ethyl oxalate
PubChem CID155156904
Molecular FormulaC49H57FO13
Molecular Weight872.98 g/mol
Exact Mass872.38
IUPAC Name2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-3-[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenoxy]propyl] 1-O-ethyl oxalate
SMILESC=C(C)C(=O)Oc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3F)cc2)c(OC(=O)C(=C)C)cc1OCC(COC(=O)C(=O)OCC)COC(=O)C(=O)OCC
InChIInChI=1S/C49H57FO13/c1-8-11-12-13-32-14-16-34(17-15-32)37-22-23-38(40(50)24-37)35-18-20-36(21-19-35)39-25-43(63-45(52)31(6)7)42(26-41(39)62-44(51)30(4)5)59-27-33(28-60-48(55)46(53)57-9-2)29-61-49(56)47(54)58-10-3/h18-26,32-34H,4,6,8-17,27-29H2,1-3,5,7H3
InChIKeyZZFIUAKQQXLFGN-UHFFFAOYSA-N
XLogP9.18
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.98
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-3-[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenoxy]propyl] 1-O-ethyl oxalate with MolForge

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Related Compounds

[2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenoxy]methyl]-3-(4-methoxy-2-oxobutanoyl)oxypropyl] 4-methoxy-2-oxobutanoate
CID 155156875
[2-[[4-[3-fluoro-4-[3-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134246816
[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[(3-hydroxy-3-methyl-2-methylidenebutanoyl)oxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 153304393
[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-O-[2-[[2-[3-(2,2-dimethylpropanoyloxy)propyl]-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-6-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-3-(2-methoxy-2-oxoacetyl)oxypropyl] 1-O-methyl oxalate
CID 155156674
3-[5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
CID 134193422
4-O-[2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-2-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate
CID 155619816
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
[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(4-pentylcyclohexyl)phenoxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529515
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
[2-[[4-[2-fluoro-4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134244816
[2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-3-fluorophenyl]-3-fluorophenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134244814

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-3-[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenoxy]propyl] 1-O-ethyl oxalate?
The IUPAC name of 2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-3-[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenoxy]propyl] 1-O-ethyl oxalate (CID 155156904) is 2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-3-[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenoxy]propyl] 1-O-ethyl oxalate.
What is the SMILES notation for 2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-3-[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenoxy]propyl] 1-O-ethyl oxalate?
The canonical SMILES for 2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-3-[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenoxy]propyl] 1-O-ethyl oxalate is C=C(C)C(=O)Oc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3F)cc2)c(OC(=O)C(=C)C)cc1OCC(COC(=O)C(=O)OCC)COC(=O)C(=O)OCC.
What is the InChIKey of 2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-3-[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenoxy]propyl] 1-O-ethyl oxalate?
The InChIKey is ZZFIUAKQQXLFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57FO13/c1-8-11-12-13-32-14-16-34(17-15-32)37-22-23-38(40(50)24-37)35-18-20-36(21-19-35)39-25-43(63-45(52)31(6)7)42(26-41(39)62-44(51)30(4)5)59-27-33(28-60-48(55)46(53)57-9-2)29-61-49(56)47(54)58-10-3/h18-26,32-34H,4,6,8-17,27-29H2,1-3,5,7H3.
What are the key properties of 2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-3-[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenoxy]propyl] 1-O-ethyl oxalate?
2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-3-[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenoxy]propyl] 1-O-ethyl oxalate has a molecular weight of 872.98 g/mol, XLogP of 9.18, 20 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-3-[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenoxy]propyl] 1-O-ethyl oxalate is sourced from PubChem (CID 155156904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).