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

C49H56N2O11 — CID 155156799

IUPAC3-[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
SMILESC=C(C)C(=O)OCCCc1cc(-c2ccc(OC(=O)CCc3ccc(CCCCCC)cc3)cc2)ccc1OCC(COC(=O)CC#N)(COC(=O)CC#N)COC(=O)C(=C)C
InChIInChI=1S/C49H56N2O11/c1-6-7-8-9-11-37-13-15-38(16-14-37)17-24-46(54)62-42-21-18-39(19-22-42)40-20-23-43(41(30-40)12-10-29-57-47(55)35(2)3)58-31-49(32-59-44(52)25-27-50,33-60-45(53)26-28-51)34-61-48(56)36(4)5/h13-16,18-23,30H,2,4,6-12,17,24-26,29,31-34H2,1,3,5H3
InChIKeyHFGGMZDHKDNLRQ-UHFFFAOYSA-N
MW848.99 g/mol
LogP8.46
Rot. Bonds27

About 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

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 (PubChem CID 155156799) has the molecular formula C49H56N2O11 and a molecular weight of 848.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID155156799
Molecular FormulaC49H56N2O11
Molecular Weight848.99 g/mol
Exact Mass848.39
IUPAC Name3-[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
SMILESC=C(C)C(=O)OCCCc1cc(-c2ccc(OC(=O)CCc3ccc(CCCCCC)cc3)cc2)ccc1OCC(COC(=O)CC#N)(COC(=O)CC#N)COC(=O)C(=C)C
InChIInChI=1S/C49H56N2O11/c1-6-7-8-9-11-37-13-15-38(16-14-37)17-24-46(54)62-42-21-18-39(19-22-42)40-20-23-43(41(30-40)12-10-29-57-47(55)35(2)3)58-31-49(32-59-44(52)25-27-50,33-60-45(53)26-28-51)34-61-48(56)36(4)5/h13-16,18-23,30H,2,4,6-12,17,24-26,29,31-34H2,1,3,5H3
InChIKeyHFGGMZDHKDNLRQ-UHFFFAOYSA-N
XLogP8.46
TPSA188.31 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.99
LogP ≤ 58.46
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[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
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-[2,2-bis(hydroxymethyl)butoxy]-5-[4-[3-[4-(2-methylprop-2-enoyloxy)phenoxy]-3-oxopropyl]phenyl]phenyl]methyl 2-methylprop-2-enoate
CID 139442836
3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate;[4-[4-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 4-pentylcyclohexane-1-carboxylate;3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]propyl 2-methylprop-2-enoate;[2-[4-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-5-[3-(4-hexylphenoxy)propyl]phenyl]methyl 2-methylprop-2-enoate
CID 160695936
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
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
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
3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate
CID 155156582
[2-[[4-(2-hexyl-2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate
CID 155156387
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C(=O)OCCCc1cc(-c2ccc(OC(=O)CCc3ccc(CCCCCC)cc3)cc2)ccc1OCC(COC(=O)CC#N)(COC(=O)CC#N)COC(=O)C(=C)C.
What is the InChIKey of 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?
The InChIKey is HFGGMZDHKDNLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56N2O11/c1-6-7-8-9-11-37-13-15-38(16-14-37)17-24-46(54)62-42-21-18-39(19-22-42)40-20-23-43(41(30-40)12-10-29-57-47(55)35(2)3)58-31-49(32-59-44(52)25-27-50,33-60-45(53)26-28-51)34-61-48(56)36(4)5/h13-16,18-23,30H,2,4,6-12,17,24-26,29,31-34H2,1,3,5H3.
What are the key properties of 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?
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 has a molecular weight of 848.99 g/mol, XLogP of 8.46, 27 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155156799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).