2-(1-benzoylcyclohexyl)oxyethyl 2-methylprop-2-enoate;(4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium;(4-benzoylphenyl) 2-methylprop-2-enoate;[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 2-methylprop-2-enoate;bromide

C72H71BrCl6N4O12 — CID 157297694

IUPAC2-(1-benzoylcyclohexyl)oxyethyl 2-methylprop-2-enoate;(4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium;(4-benzoylphenyl) 2-methylprop-2-enoate;[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 2-methylprop-2-enoate;bromide
SMILESC=C(C)C(=O)OCCOC1(C(=O)c2ccccc2)CCCCC1.C=C(C)C(=O)Oc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1.C=C(C)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1.C=CC(=O)OCC[N+](C)(C)Cc1ccc(C(=O)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C21H24NO3.C19H24O4.C17H14O3.C15H9Cl6N3O2.BrH/c1-4-20(23)25-15-14-22(2,3)16-17-10-12-19(13-11-17)21(24)18-8-6-5-7-9-18;1-15(2)18(21)22-13-14-23-19(11-7-4-8-12-19)17(20)16-9-5-3-6-10-16;1-12(2)17(19)20-15-10-8-14(9-11-15)16(18)13-6-4-3-5-7-13;1-7(2)11(25)26-9-5-3-8(4-6-9)10-22-12(14(16,17)18)24-13(23-10)15(19,20)21;/h4-13H,1,14-16H2,2-3H3;3,5-6,9-10H,1,4,7-8,11-14H2,2H3;3-11H,1H2,2H3;3-6H,1H2,2H3;1H/q+1;;;;/p-1
InChIKeyCONZFWYSYWBCDV-UHFFFAOYSA-M
MW1477.00 g/mol
LogP13.01
Rot. Bonds22

About 2-(1-benzoylcyclohexyl)oxyethyl 2-methylprop-2-enoate;(4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium;(4-benzoylphenyl) 2-methylprop-2-enoate;[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 2-methylprop-2-enoate;bromide

2-(1-benzoylcyclohexyl)oxyethyl 2-methylprop-2-enoate;(4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium;(4-benzoylphenyl) 2-methylprop-2-enoate;[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 2-methylprop-2-enoate;bromide (PubChem CID 157297694) has the molecular formula C72H71BrCl6N4O12 and a molecular weight of 1477.00 g/mol. Its IUPAC name is 2-(1-benzoylcyclohexyl)oxyethyl 2-methylprop-2-enoate;(4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium;(4-benzoylphenyl) 2-methylprop-2-enoate;[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 2-methylprop-2-enoate;bromide.

Molecular Properties

Compound Name2-(1-benzoylcyclohexyl)oxyethyl 2-methylprop-2-enoate;(4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium;(4-benzoylphenyl) 2-methylprop-2-enoate;[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 2-methylprop-2-enoate;bromide
PubChem CID157297694
Molecular FormulaC72H71BrCl6N4O12
Molecular Weight1477.00 g/mol
Exact Mass1472.24
IUPAC Name2-(1-benzoylcyclohexyl)oxyethyl 2-methylprop-2-enoate;(4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium;(4-benzoylphenyl) 2-methylprop-2-enoate;[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 2-methylprop-2-enoate;bromide
SMILESC=C(C)C(=O)OCCOC1(C(=O)c2ccccc2)CCCCC1.C=C(C)C(=O)Oc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1.C=C(C)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1.C=CC(=O)OCC[N+](C)(C)Cc1ccc(C(=O)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C21H24NO3.C19H24O4.C17H14O3.C15H9Cl6N3O2.BrH/c1-4-20(23)25-15-14-22(2,3)16-17-10-12-19(13-11-17)21(24)18-8-6-5-7-9-18;1-15(2)18(21)22-13-14-23-19(11-7-4-8-12-19)17(20)16-9-5-3-6-10-16;1-12(2)17(19)20-15-10-8-14(9-11-15)16(18)13-6-4-3-5-7-13;1-7(2)11(25)26-9-5-3-8(4-6-9)10-22-12(14(16,17)18)24-13(23-10)15(19,20)21;/h4-13H,1,14-16H2,2-3H3;3,5-6,9-10H,1,4,7-8,11-14H2,2H3;3-11H,1H2,2H3;3-6H,1H2,2H3;1H/q+1;;;;/p-1
InChIKeyCONZFWYSYWBCDV-UHFFFAOYSA-M
XLogP13.01
TPSA204.31 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001477.00
LogP ≤ 513.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-(1-benzoylcyclohexyl)oxyethyl 2-methylprop-2-enoate;(4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium;(4-benzoylphenyl) 2-methylprop-2-enoate;[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 2-methylprop-2-enoate;bromide with MolForge

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Related Compounds

(4-benzoylphenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride
CID 86744144
2-(1-benzoylcyclohexyl)oxyethyl 2-methylprop-2-enoate
CID 23579806
[4-(4-methoxybenzoyl)phenyl]methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide
CID 86744146
bis((4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium);prop-2-enoate;bromide
CID 143427879
2-(4-benzoylphenyl)ethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide
CID 161195215
(4-methoxyphenyl)-phenylmethanone;trimethyl(2-prop-2-enoyloxyethyl)azanium;bromide
CID 23037628
(3-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium
CID 23037627
2-(4-benzoylphenoxy)carbonyloxyethyl 2-methylprop-2-enoate
CID 22892321
benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide
CID 87361071
ethane;[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] 4-[4-(2-methylprop-2-enoyloxy)phenyl]benzoate;[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] 4-(4-prop-2-enoyloxyphenyl)benzoate;bis(2-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate);[4-[4-[4-(2-prop-2-enoyloxyethyl)phenyl]phenyl]phenyl] 2-methylprop-2-enoate;2-[4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate;(4-prop-2-enoyloxyphenyl) 4-(4-prop-2-enoyloxyphenyl)benzoate
CID 161020570
[4-[4-[[4-[4-(2-prop-2-enoyloxyethyl)phenyl]phenyl]methoxy]phenyl]phenyl] 2-methylprop-2-enoate
CID 155628430
dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(naphthalen-2-ylmethyl)azanium
CID 19917679

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzoylcyclohexyl)oxyethyl 2-methylprop-2-enoate;(4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium;(4-benzoylphenyl) 2-methylprop-2-enoate;[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 2-methylprop-2-enoate;bromide?
The IUPAC name of 2-(1-benzoylcyclohexyl)oxyethyl 2-methylprop-2-enoate;(4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium;(4-benzoylphenyl) 2-methylprop-2-enoate;[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 2-methylprop-2-enoate;bromide (CID 157297694) is 2-(1-benzoylcyclohexyl)oxyethyl 2-methylprop-2-enoate;(4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium;(4-benzoylphenyl) 2-methylprop-2-enoate;[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 2-methylprop-2-enoate;bromide.
What is the SMILES notation for 2-(1-benzoylcyclohexyl)oxyethyl 2-methylprop-2-enoate;(4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium;(4-benzoylphenyl) 2-methylprop-2-enoate;[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 2-methylprop-2-enoate;bromide?
The canonical SMILES for 2-(1-benzoylcyclohexyl)oxyethyl 2-methylprop-2-enoate;(4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium;(4-benzoylphenyl) 2-methylprop-2-enoate;[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 2-methylprop-2-enoate;bromide is C=C(C)C(=O)OCCOC1(C(=O)c2ccccc2)CCCCC1.C=C(C)C(=O)Oc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1.C=C(C)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1.C=CC(=O)OCC[N+](C)(C)Cc1ccc(C(=O)c2ccccc2)cc1.[Br-].
What is the InChIKey of 2-(1-benzoylcyclohexyl)oxyethyl 2-methylprop-2-enoate;(4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium;(4-benzoylphenyl) 2-methylprop-2-enoate;[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 2-methylprop-2-enoate;bromide?
The InChIKey is CONZFWYSYWBCDV-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H24NO3.C19H24O4.C17H14O3.C15H9Cl6N3O2.BrH/c1-4-20(23)25-15-14-22(2,3)16-17-10-12-19(13-11-17)21(24)18-8-6-5-7-9-18;1-15(2)18(21)22-13-14-23-19(11-7-4-8-12-19)17(20)16-9-5-3-6-10-16;1-12(2)17(19)20-15-10-8-14(9-11-15)16(18)13-6-4-3-5-7-13;1-7(2)11(25)26-9-5-3-8(4-6-9)10-22-12(14(16,17)18)24-13(23-10)15(19,20)21;/h4-13H,1,14-16H2,2-3H3;3,5-6,9-10H,1,4,7-8,11-14H2,2H3;3-11H,1H2,2H3;3-6H,1H2,2H3;1H/q+1;;;;/p-1.
What are the key properties of 2-(1-benzoylcyclohexyl)oxyethyl 2-methylprop-2-enoate;(4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium;(4-benzoylphenyl) 2-methylprop-2-enoate;[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 2-methylprop-2-enoate;bromide?
2-(1-benzoylcyclohexyl)oxyethyl 2-methylprop-2-enoate;(4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium;(4-benzoylphenyl) 2-methylprop-2-enoate;[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 2-methylprop-2-enoate;bromide has a molecular weight of 1477.00 g/mol, XLogP of 13.01, 22 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzoylcyclohexyl)oxyethyl 2-methylprop-2-enoate;(4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium;(4-benzoylphenyl) 2-methylprop-2-enoate;[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 2-methylprop-2-enoate;bromide is sourced from PubChem (CID 157297694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).