2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-[[4-[4-(2-fluoro-4-heptylphenyl)-2-(2-methylprop-2-enoyloxymethyl)phenyl]phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl oxalate

C47H55FO13 — CID 155156624

IUPAC2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-[[4-[4-(2-fluoro-4-heptylphenyl)-2-(2-methylprop-2-enoyloxymethyl)phenyl]phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl oxalate
SMILESC=C(C)C(=O)OCc1cc(-c2ccc(CCCCCCC)cc2F)ccc1-c1ccc(OCC(COC(=O)C(=C)C)(COC(=O)C(=O)OCC)COC(=O)C(=O)OCC)cc1
InChIInChI=1S/C47H55FO13/c1-8-11-12-13-14-15-33-16-22-39(40(48)24-33)35-19-23-38(36(25-35)26-57-41(49)31(4)5)34-17-20-37(21-18-34)58-27-47(28-59-42(50)32(6)7,29-60-45(53)43(51)55-9-2)30-61-46(54)44(52)56-10-3/h16-25H,4,6,8-15,26-30H2,1-3,5,7H3
InChIKeyIQZJSQJZHZREFD-UHFFFAOYSA-N
MW846.94 g/mol
LogP7.99
Rot. Bonds23

About 2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-[[4-[4-(2-fluoro-4-heptylphenyl)-2-(2-methylprop-2-enoyloxymethyl)phenyl]phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl oxalate

2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-[[4-[4-(2-fluoro-4-heptylphenyl)-2-(2-methylprop-2-enoyloxymethyl)phenyl]phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl oxalate (PubChem CID 155156624) has the molecular formula C47H55FO13 and a molecular weight of 846.94 g/mol. Its IUPAC name is 2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-[[4-[4-(2-fluoro-4-heptylphenyl)-2-(2-methylprop-2-enoyloxymethyl)phenyl]phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl oxalate.

Molecular Properties

Compound Name2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-[[4-[4-(2-fluoro-4-heptylphenyl)-2-(2-methylprop-2-enoyloxymethyl)phenyl]phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl oxalate
PubChem CID155156624
Molecular FormulaC47H55FO13
Molecular Weight846.94 g/mol
Exact Mass846.36
IUPAC Name2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-[[4-[4-(2-fluoro-4-heptylphenyl)-2-(2-methylprop-2-enoyloxymethyl)phenyl]phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl oxalate
SMILESC=C(C)C(=O)OCc1cc(-c2ccc(CCCCCCC)cc2F)ccc1-c1ccc(OCC(COC(=O)C(=C)C)(COC(=O)C(=O)OCC)COC(=O)C(=O)OCC)cc1
InChIInChI=1S/C47H55FO13/c1-8-11-12-13-14-15-33-16-22-39(40(48)24-33)35-19-23-38(36(25-35)26-57-41(49)31(4)5)34-17-20-37(21-18-34)58-27-47(28-59-42(50)32(6)7,29-60-45(53)43(51)55-9-2)30-61-46(54)44(52)56-10-3/h16-25H,4,6,8-15,26-30H2,1-3,5,7H3
InChIKeyIQZJSQJZHZREFD-UHFFFAOYSA-N
XLogP7.99
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.94
LogP ≤ 57.99
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'}

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Related Compounds

4-O-[2-[[4-[4-(2-fluoro-4-heptylphenyl)-2-(2-methylprop-2-enoyloxymethyl)phenyl]phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl (E)-but-2-enedioate
CID 155156561
[5-[3-(4-hexylphenoxy)propyl]-2-[4-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxopropanoyloxy)-2-(2-oxopropanoyloxymethyl)propoxy]phenyl]phenyl]methyl 2-methylprop-2-enoate
CID 155156142
[2-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]phenyl]-5-heptylphenyl]methyl 2-methylprop-2-enoate
CID 134193728
[2-[[4-[4-[3-(4-hexylphenoxy)propyl]-2-(2-methylprop-2-enoyloxymethyl)phenyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate
CID 155156566
[2-[2-fluoro-4-(hydroxymethyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134193635
3-[4-ethyl-5-(2-fluoro-4-octylphenyl)-2-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxopropanoyloxy)-2-(2-oxopropanoyloxymethyl)propoxy]phenyl]propyl 2-methylprop-2-enoate;3-[5-(2-ethyl-4-heptylphenyl)-2-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxopropanoyloxy)-2-(2-oxopropanoyloxymethyl)propoxy]phenyl]propyl 2-methylprop-2-enoate;3-[2-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxopropanoyloxy)-2-(2-oxopropanoyloxymethyl)propoxy]-5-(6-pentylnaphthalen-2-yl)phenyl]propyl 2-methylprop-2-enoate
CID 160516152
2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-(2-methylprop-2-enoyloxymethyl)-3-[2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[2-(4-octylphenyl)ethyl]phenyl]phenoxy]propyl] 1-O-ethyl oxalate
CID 155156426
[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]methyl 2-methylprop-2-enoate
CID 134193399
3-[5-[4-(2-fluoro-4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
CID 134193418
[4-(2-fluoro-4-hexylphenyl)phenyl] 2-methylidenebutanoate
CID 153494838
2-O-[2-[[4-(2,6-difluoro-4-heptylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(2-ethoxy-2-hydroxyacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl oxalate
CID 155156409
4-O-[2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxymethyl)phenyl]phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl (E)-but-2-enedioate;1-O-[2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 4-O-methyl 2-methylidenebutanedioate;4-O-[2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-2-(2-methylprop-2-enoyloxymethyl)-3-[2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[2-(4-octylphenyl)ethyl]phenyl]phenoxy]propyl] 1-O-methyl (E)-but-2-enedioate
CID 158848677

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-[[4-[4-(2-fluoro-4-heptylphenyl)-2-(2-methylprop-2-enoyloxymethyl)phenyl]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-[[4-[4-(2-fluoro-4-heptylphenyl)-2-(2-methylprop-2-enoyloxymethyl)phenyl]phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl oxalate (CID 155156624) is 2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-[[4-[4-(2-fluoro-4-heptylphenyl)-2-(2-methylprop-2-enoyloxymethyl)phenyl]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-[[4-[4-(2-fluoro-4-heptylphenyl)-2-(2-methylprop-2-enoyloxymethyl)phenyl]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-[[4-[4-(2-fluoro-4-heptylphenyl)-2-(2-methylprop-2-enoyloxymethyl)phenyl]phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl oxalate is C=C(C)C(=O)OCc1cc(-c2ccc(CCCCCCC)cc2F)ccc1-c1ccc(OCC(COC(=O)C(=C)C)(COC(=O)C(=O)OCC)COC(=O)C(=O)OCC)cc1.
What is the InChIKey of 2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-[[4-[4-(2-fluoro-4-heptylphenyl)-2-(2-methylprop-2-enoyloxymethyl)phenyl]phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl oxalate?
The InChIKey is IQZJSQJZHZREFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H55FO13/c1-8-11-12-13-14-15-33-16-22-39(40(48)24-33)35-19-23-38(36(25-35)26-57-41(49)31(4)5)34-17-20-37(21-18-34)58-27-47(28-59-42(50)32(6)7,29-60-45(53)43(51)55-9-2)30-61-46(54)44(52)56-10-3/h16-25H,4,6,8-15,26-30H2,1-3,5,7H3.
What are the key properties of 2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-[[4-[4-(2-fluoro-4-heptylphenyl)-2-(2-methylprop-2-enoyloxymethyl)phenyl]phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl oxalate?
2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-[[4-[4-(2-fluoro-4-heptylphenyl)-2-(2-methylprop-2-enoyloxymethyl)phenyl]phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl oxalate has a molecular weight of 846.94 g/mol, XLogP of 7.99, 23 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-[[4-[4-(2-fluoro-4-heptylphenyl)-2-(2-methylprop-2-enoyloxymethyl)phenyl]phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl oxalate is sourced from PubChem (CID 155156624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).