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

C48H63FO13 — CID 155156759

IUPAC2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-[[5-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(3-prop-2-enoyloxypropyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl oxalate
SMILESC=CC(=O)OCCCc1cc(-c2ccc(C3CCC(CCCCC)CC3)cc2F)c(CC)cc1OCC(COC(=O)C(=C)C)(COC(=O)C(=O)OCC)COC(=O)C(=O)OCC
InChIInChI=1S/C48H63FO13/c1-8-13-14-16-33-18-20-35(21-19-33)36-22-23-38(40(49)26-36)39-25-37(17-15-24-58-42(50)10-3)41(27-34(39)9-2)59-28-48(29-60-43(51)32(6)7,30-61-46(54)44(52)56-11-4)31-62-47(55)45(53)57-12-5/h10,22-23,25-27,33,35H,3,6,8-9,11-21,24,28-31H2,1-2,4-5,7H3
InChIKeyAPSXOFHRZYDNHZ-UHFFFAOYSA-N
MW867.02 g/mol
LogP8.27
Rot. Bonds24

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

2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-[[5-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(3-prop-2-enoyloxypropyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl oxalate (PubChem CID 155156759) has the molecular formula C48H63FO13 and a molecular weight of 867.02 g/mol. Its IUPAC name is 2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-[[5-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(3-prop-2-enoyloxypropyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl oxalate.

Molecular Properties

Compound Name2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-[[5-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(3-prop-2-enoyloxypropyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl oxalate
PubChem CID155156759
Molecular FormulaC48H63FO13
Molecular Weight867.02 g/mol
Exact Mass866.43
IUPAC Name2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-[[5-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(3-prop-2-enoyloxypropyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl oxalate
SMILESC=CC(=O)OCCCc1cc(-c2ccc(C3CCC(CCCCC)CC3)cc2F)c(CC)cc1OCC(COC(=O)C(=C)C)(COC(=O)C(=O)OCC)COC(=O)C(=O)OCC
InChIInChI=1S/C48H63FO13/c1-8-13-14-16-33-18-20-35(21-19-33)36-22-23-38(40(49)26-36)39-25-37(17-15-24-58-42(50)10-3)41(27-34(39)9-2)59-28-48(29-60-43(51)32(6)7,30-61-46(54)44(52)56-11-4)31-62-47(55)45(53)57-12-5/h10,22-23,25-27,33,35H,3,6,8-9,11-21,24,28-31H2,1-2,4-5,7H3
InChIKeyAPSXOFHRZYDNHZ-UHFFFAOYSA-N
XLogP8.27
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.02
LogP ≤ 58.27
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'}

Analyze 2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-[[5-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(3-prop-2-enoyloxypropyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl oxalate 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-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-[[4-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl oxalate;2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-[[5-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl oxalate;2-O-[2-[[5-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl] 1-O-methyl oxalate
CID 158399924
[2-[[4-[4-[4-(4-butylcyclohexyl)cyclohexyl]-2-fluorophenyl]-5-ethyl-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate
CID 155156945
3-[4-ethyl-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-[3-(3-hydroxypropyl)-4-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 155300650
3-[5-[2,2-bis(2-methylprop-2-enoyloxymethyl)-3-sulfanylpropoxy]-2-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-(3-sulfanylpropyl)phenyl]propyl 2-methylprop-2-enoate
CID 155300534
2-O-[2-[[5-ethyl-4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]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;3-O-[2-[[4-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl propanedioate;2-O-[2-[[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]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 160568706
3-[5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxopropanoyloxy)-2-(2-oxopropanoyloxymethyl)propoxy]phenyl]propyl 2-methylprop-2-enoate
CID 155156438
3-[2-[3-amino-2,2-bis(aminomethyl)propoxy]-5-[2-(3-aminopropyl)-5-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 155300566
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
3-O-[2-[[5-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-4-(2-methylprop-2-enoyloxy)butyl] 1-O-methyl propanedioate
CID 155156094
3-O-[2-[[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl propanedioate
CID 155156116
3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 155156517
4-O-[2-[[4-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(3-methoxycarbonylbut-3-enoyloxymethyl)-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl 2-methylidenebutanedioate
CID 155156267

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-[[5-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(3-prop-2-enoyloxypropyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl oxalate?
The IUPAC name of 2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-[[5-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(3-prop-2-enoyloxypropyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl oxalate (CID 155156759) is 2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-[[5-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(3-prop-2-enoyloxypropyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl oxalate.
What is the SMILES notation for 2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-[[5-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(3-prop-2-enoyloxypropyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl oxalate?
The canonical SMILES for 2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-[[5-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(3-prop-2-enoyloxypropyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl oxalate is C=CC(=O)OCCCc1cc(-c2ccc(C3CCC(CCCCC)CC3)cc2F)c(CC)cc1OCC(COC(=O)C(=C)C)(COC(=O)C(=O)OCC)COC(=O)C(=O)OCC.
What is the InChIKey of 2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-[[5-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(3-prop-2-enoyloxypropyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl oxalate?
The InChIKey is APSXOFHRZYDNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H63FO13/c1-8-13-14-16-33-18-20-35(21-19-33)36-22-23-38(40(49)26-36)39-25-37(17-15-24-58-42(50)10-3)41(27-34(39)9-2)59-28-48(29-60-43(51)32(6)7,30-61-46(54)44(52)56-11-4)31-62-47(55)45(53)57-12-5/h10,22-23,25-27,33,35H,3,6,8-9,11-21,24,28-31H2,1-2,4-5,7H3.
What are the key properties of 2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-[[5-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(3-prop-2-enoyloxypropyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl oxalate?
2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-[[5-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(3-prop-2-enoyloxypropyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl oxalate has a molecular weight of 867.02 g/mol, XLogP of 8.27, 24 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]-2-[[5-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(3-prop-2-enoyloxypropyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl oxalate is sourced from PubChem (CID 155156759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).