[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenoxy]propyl] 2-methylprop-2-enoate

C44H54N2O9 — CID 155156367

IUPAC[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenoxy]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COC(=O)CC#N)(COC(=O)CC#N)COc1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2CC)cc1OC(=O)C(=C)C
InChIInChI=1S/C44H54N2O9/c1-7-9-10-11-32-12-14-34(15-13-32)35-16-18-37(33(8-2)24-35)36-17-19-38(39(25-36)55-43(50)31(5)6)51-26-44(27-52-40(47)20-22-45,28-53-41(48)21-23-46)29-54-42(49)30(3)4/h16-19,24-25,32,34H,3,5,7-15,20-21,26-29H2,1-2,4,6H3
InChIKeyFXEVEIVFVGLZQA-UHFFFAOYSA-N
MW754.92 g/mol
LogP8.65
Rot. Bonds21

About [2,2-bis[(2-cyanoacetyl)oxymethyl]-3-[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenoxy]propyl] 2-methylprop-2-enoate

[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenoxy]propyl] 2-methylprop-2-enoate (PubChem CID 155156367) has the molecular formula C44H54N2O9 and a molecular weight of 754.92 g/mol. Its IUPAC name is [2,2-bis[(2-cyanoacetyl)oxymethyl]-3-[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenoxy]propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenoxy]propyl] 2-methylprop-2-enoate
PubChem CID155156367
Molecular FormulaC44H54N2O9
Molecular Weight754.92 g/mol
Exact Mass754.38
IUPAC Name[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenoxy]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COC(=O)CC#N)(COC(=O)CC#N)COc1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2CC)cc1OC(=O)C(=C)C
InChIInChI=1S/C44H54N2O9/c1-7-9-10-11-32-12-14-34(15-13-32)35-16-18-37(33(8-2)24-35)36-17-19-38(39(25-36)55-43(50)31(5)6)51-26-44(27-52-40(47)20-22-45,28-53-41(48)21-23-46)29-54-42(49)30(3)4/h16-19,24-25,32,34H,3,5,7-15,20-21,26-29H2,1-2,4,6H3
InChIKeyFXEVEIVFVGLZQA-UHFFFAOYSA-N
XLogP8.65
TPSA162.01 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.92
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

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-[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-ethyl-4-(4-heptylcyclohexyl)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;[2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]-2-[(4-methoxy-2-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 4-methoxy-2-oxobutanoate;[2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenoxy]methyl]-2-[(4-methoxy-2-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 4-methoxy-2-oxobutanoate
CID 159044696
4-O-[2-[[4-[2-ethyl-4-(4-heptylcyclohexyl)phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate
CID 155156729
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
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-[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
2-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]ethyl 2-methylprop-2-enoate
CID 134193415
[2-[[4-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,6-bis[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 155300303
3-[2-[2,2-bis[2-(hydroxymethyl)prop-2-enoyloxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-(hydroxymethyl)prop-2-enoate
CID 155300299
3-[5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-(hydroxymethyl)prop-2-enoate
CID 155300298
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

Frequently Asked Questions

What is the IUPAC name of [2,2-bis[(2-cyanoacetyl)oxymethyl]-3-[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenoxy]propyl] 2-methylprop-2-enoate?
The IUPAC name of [2,2-bis[(2-cyanoacetyl)oxymethyl]-3-[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenoxy]propyl] 2-methylprop-2-enoate (CID 155156367) is [2,2-bis[(2-cyanoacetyl)oxymethyl]-3-[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenoxy]propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2,2-bis[(2-cyanoacetyl)oxymethyl]-3-[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenoxy]propyl] 2-methylprop-2-enoate?
The canonical SMILES for [2,2-bis[(2-cyanoacetyl)oxymethyl]-3-[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenoxy]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(COC(=O)CC#N)(COC(=O)CC#N)COc1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2CC)cc1OC(=O)C(=C)C.
What is the InChIKey of [2,2-bis[(2-cyanoacetyl)oxymethyl]-3-[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenoxy]propyl] 2-methylprop-2-enoate?
The InChIKey is FXEVEIVFVGLZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54N2O9/c1-7-9-10-11-32-12-14-34(15-13-32)35-16-18-37(33(8-2)24-35)36-17-19-38(39(25-36)55-43(50)31(5)6)51-26-44(27-52-40(47)20-22-45,28-53-41(48)21-23-46)29-54-42(49)30(3)4/h16-19,24-25,32,34H,3,5,7-15,20-21,26-29H2,1-2,4,6H3.
What are the key properties of [2,2-bis[(2-cyanoacetyl)oxymethyl]-3-[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenoxy]propyl] 2-methylprop-2-enoate?
[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenoxy]propyl] 2-methylprop-2-enoate has a molecular weight of 754.92 g/mol, XLogP of 8.65, 21 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis[(2-cyanoacetyl)oxymethyl]-3-[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenoxy]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 155156367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).