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

C43H56F2O13 — CID 155156409

IUPAC2-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
SMILESC=C(C)C(=O)OCCCc1cc(-c2c(F)cc(CCCCCCC)cc2F)ccc1OCC(COC(=O)C(=C)C)(COC(=O)C(=O)OCC)COC(=O)C(O)OCC
InChIInChI=1S/C43H56F2O13/c1-8-11-12-13-14-16-30-21-33(44)36(34(45)22-30)32-18-19-35(31(23-32)17-15-20-54-37(46)28(4)5)55-24-43(25-56-38(47)29(6)7,26-57-41(50)39(48)52-9-2)27-58-42(51)40(49)53-10-3/h18-19,21-23,39,48H,4,6,8-17,20,24-27H2,1-3,5,7H3
InChIKeyBSSLQRKTPHVQHO-UHFFFAOYSA-N
MW818.90 g/mol
LogP6.69
Rot. Bonds26

About 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

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 (PubChem CID 155156409) has the molecular formula C43H56F2O13 and a molecular weight of 818.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID155156409
Molecular FormulaC43H56F2O13
Molecular Weight818.90 g/mol
Exact Mass818.37
IUPAC Name2-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
SMILESC=C(C)C(=O)OCCCc1cc(-c2c(F)cc(CCCCCCC)cc2F)ccc1OCC(COC(=O)C(=C)C)(COC(=O)C(=O)OCC)COC(=O)C(O)OCC
InChIInChI=1S/C43H56F2O13/c1-8-11-12-13-14-16-30-21-33(44)36(34(45)22-30)32-18-19-35(31(23-32)17-15-20-54-37(46)28(4)5)55-24-43(25-56-38(47)29(6)7,26-57-41(50)39(48)52-9-2)27-58-42(51)40(49)53-10-3/h18-19,21-23,39,48H,4,6,8-17,20,24-27H2,1-3,5,7H3
InChIKeyBSSLQRKTPHVQHO-UHFFFAOYSA-N
XLogP6.69
TPSA170.19 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.90
LogP ≤ 56.69
H-Bond Donors ≤ 51
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
3-O-[2-[[4-[2,6-difluoro-4-(4-heptylphenyl)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 155156548
[2-[[4-(2,6-difluoro-4-heptylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(3,5-difluoro-4-hexoxyphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(2-fluoro-4-nonylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(3-fluoro-4-octoxyphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate
CID 158435911
3-O-[2-[[4-[2,6-difluoro-4-(4-heptylphenyl)phenyl]-2-[3-[2-(trifluoromethyl)prop-2-enoyloxy]propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-[2-(trifluoromethyl)prop-2-enoyloxy]propyl] 1-O-methyl propanedioate
CID 155156272
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
5-[2-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-5-[3-fluoro-4-[2-(4-octoxyphenoxy)ethoxy]phenyl]phenyl]pentyl 2-methylprop-2-enoate
CID 149118057
2-O-[2-[[4-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[[2-(2-methoxyethoxy)-2-oxoacetyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-(2-methoxyethyl) oxalate
CID 155156295
[2-[[4-[4-[3-(4-hexylphenyl)propanoyloxy]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(4-methoxy-2-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 4-methoxy-2-oxobutanoate
CID 155156178
3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[3-(4-hexylphenyl)propanoyloxy]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 155156799
3-[5-[4-(2-fluoro-4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
CID 134193418
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
[2-[[4-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxobutanoyloxy)propyl] 2-oxobutanoate
CID 155156434

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C(=O)OCCCc1cc(-c2c(F)cc(CCCCCCC)cc2F)ccc1OCC(COC(=O)C(=C)C)(COC(=O)C(=O)OCC)COC(=O)C(O)OCC.
What is the InChIKey of 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?
The InChIKey is BSSLQRKTPHVQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56F2O13/c1-8-11-12-13-14-16-30-21-33(44)36(34(45)22-30)32-18-19-35(31(23-32)17-15-20-54-37(46)28(4)5)55-24-43(25-56-38(47)29(6)7,26-57-41(50)39(48)52-9-2)27-58-42(51)40(49)53-10-3/h18-19,21-23,39,48H,4,6,8-17,20,24-27H2,1-3,5,7H3.
What are the key properties of 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?
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 has a molecular weight of 818.90 g/mol, XLogP of 6.69, 26 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155156409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).