(2E,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-ethylcyclohexan-1-one;(2E,6E)-2,6-bis[(3,4-dichlorophenyl)methylidene]-4-ethylcyclohexan-1-one;(2E,6E)-2-[(2,6-dimethoxyphenyl)methylidene]-4-ethyl-6-[(2-methoxy-6-methylphenyl)methylidene]cyclohexan-1-one;(2E,6E)-4-ethyl-2,6-bis(pyridin-2-ylmethylidene)cyclohexan-1-one;(2E,6E)-4-ethyl-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one;(2E,6E)-4-ethyl-2-[(3-methoxy-4,5-dimethylphenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one

C138H142Br2Cl4N4O13 — CID 159617695

IUPAC(2E,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-ethylcyclohexan-1-one;(2E,6E)-2,6-bis[(3,4-dichlorophenyl)methylidene]-4-ethylcyclohexan-1-one;(2E,6E)-2-[(2,6-dimethoxyphenyl)methylidene]-4-ethyl-6-[(2-methoxy-6-methylphenyl)methylidene]cyclohexan-1-one;(2E,6E)-4-ethyl-2,6-bis(pyridin-2-ylmethylidene)cyclohexan-1-one;(2E,6E)-4-ethyl-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one;(2E,6E)-4-ethyl-2-[(3-methoxy-4,5-dimethylphenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one
SMILESCCC1C/C(=C\c2c(C)cccc2OC)C(=O)/C(=C/c2c(OC)cccc2OC)C1.CCC1C/C(=C\c2cc(C)c(C)c(OC)c2)C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)C1.CCC1C/C(=C\c2ccc(Br)cc2)C(=O)/C(=C/c2ccc(Br)cc2)C1.CCC1C/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)C1.CCC1C/C(=C\c2ccccn2)C(=O)/C(=C/c2ccccn2)C1.CCC1C/C(=C\c2cccnc2)C(=O)/C(=C/c2cccnc2)C1
InChIInChI=1S/C28H34O5.C26H30O4.C22H20Br2O.C22H18Cl4O.2C20H20N2O/c1-8-19-10-22(12-20-9-17(2)18(3)24(14-20)30-4)27(29)23(11-19)13-21-15-25(31-5)28(33-7)26(16-21)32-6;1-6-18-13-19(15-21-17(2)9-7-10-23(21)28-3)26(27)20(14-18)16-22-24(29-4)11-8-12-25(22)30-5;1-2-15-11-18(13-16-3-7-20(23)8-4-16)22(25)19(12-15)14-17-5-9-21(24)10-6-17;1-2-13-7-16(9-14-3-5-18(23)20(25)11-14)22(27)17(8-13)10-15-4-6-19(24)21(26)12-15;1-2-15-9-18(11-16-5-3-7-21-13-16)20(23)19(10-15)12-17-6-4-8-22-14-17;1-2-15-11-16(13-18-7-3-5-9-21-18)20(23)17(12-15)14-19-8-4-6-10-22-19/h9,12-16,19H,8,10-11H2,1-7H3;7-12,15-16,18H,6,13-14H2,1-5H3;3-10,13-15H,2,11-12H2,1H3;3-6,9-13H,2,7-8H2,1H3;3-8,11-15H,2,9-10H2,1H3;3-10,13-15H,2,11-12H2,1H3/b22-12+,23-13+;19-15+,20-16+;18-13+,19-14+;16-9+,17-10+;18-11+,19-12+;16-13+,17-14+
InChIKeyMNMJMIDZLQCDOT-QHKRKMGUSA-N
MW2366.29 g/mol
LogP35.96
Rot. Bonds25

About (2E,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-ethylcyclohexan-1-one;(2E,6E)-2,6-bis[(3,4-dichlorophenyl)methylidene]-4-ethylcyclohexan-1-one;(2E,6E)-2-[(2,6-dimethoxyphenyl)methylidene]-4-ethyl-6-[(2-methoxy-6-methylphenyl)methylidene]cyclohexan-1-one;(2E,6E)-4-ethyl-2,6-bis(pyridin-2-ylmethylidene)cyclohexan-1-one;(2E,6E)-4-ethyl-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one;(2E,6E)-4-ethyl-2-[(3-methoxy-4,5-dimethylphenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one

(2E,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-ethylcyclohexan-1-one;(2E,6E)-2,6-bis[(3,4-dichlorophenyl)methylidene]-4-ethylcyclohexan-1-one;(2E,6E)-2-[(2,6-dimethoxyphenyl)methylidene]-4-ethyl-6-[(2-methoxy-6-methylphenyl)methylidene]cyclohexan-1-one;(2E,6E)-4-ethyl-2,6-bis(pyridin-2-ylmethylidene)cyclohexan-1-one;(2E,6E)-4-ethyl-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one;(2E,6E)-4-ethyl-2-[(3-methoxy-4,5-dimethylphenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one (PubChem CID 159617695) has the molecular formula C138H142Br2Cl4N4O13 and a molecular weight of 2366.29 g/mol. Its IUPAC name is (2E,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-ethylcyclohexan-1-one;(2E,6E)-2,6-bis[(3,4-dichlorophenyl)methylidene]-4-ethylcyclohexan-1-one;(2E,6E)-2-[(2,6-dimethoxyphenyl)methylidene]-4-ethyl-6-[(2-methoxy-6-methylphenyl)methylidene]cyclohexan-1-one;(2E,6E)-4-ethyl-2,6-bis(pyridin-2-ylmethylidene)cyclohexan-1-one;(2E,6E)-4-ethyl-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one;(2E,6E)-4-ethyl-2-[(3-methoxy-4,5-dimethylphenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-ethylcyclohexan-1-one;(2E,6E)-2,6-bis[(3,4-dichlorophenyl)methylidene]-4-ethylcyclohexan-1-one;(2E,6E)-2-[(2,6-dimethoxyphenyl)methylidene]-4-ethyl-6-[(2-methoxy-6-methylphenyl)methylidene]cyclohexan-1-one;(2E,6E)-4-ethyl-2,6-bis(pyridin-2-ylmethylidene)cyclohexan-1-one;(2E,6E)-4-ethyl-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one;(2E,6E)-4-ethyl-2-[(3-methoxy-4,5-dimethylphenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one
PubChem CID159617695
Molecular FormulaC138H142Br2Cl4N4O13
Molecular Weight2366.29 g/mol
Exact Mass2360.77
IUPAC Name(2E,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-ethylcyclohexan-1-one;(2E,6E)-2,6-bis[(3,4-dichlorophenyl)methylidene]-4-ethylcyclohexan-1-one;(2E,6E)-2-[(2,6-dimethoxyphenyl)methylidene]-4-ethyl-6-[(2-methoxy-6-methylphenyl)methylidene]cyclohexan-1-one;(2E,6E)-4-ethyl-2,6-bis(pyridin-2-ylmethylidene)cyclohexan-1-one;(2E,6E)-4-ethyl-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one;(2E,6E)-4-ethyl-2-[(3-methoxy-4,5-dimethylphenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one
SMILESCCC1C/C(=C\c2c(C)cccc2OC)C(=O)/C(=C/c2c(OC)cccc2OC)C1.CCC1C/C(=C\c2cc(C)c(C)c(OC)c2)C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)C1.CCC1C/C(=C\c2ccc(Br)cc2)C(=O)/C(=C/c2ccc(Br)cc2)C1.CCC1C/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)C1.CCC1C/C(=C\c2ccccn2)C(=O)/C(=C/c2ccccn2)C1.CCC1C/C(=C\c2cccnc2)C(=O)/C(=C/c2cccnc2)C1
InChIInChI=1S/C28H34O5.C26H30O4.C22H20Br2O.C22H18Cl4O.2C20H20N2O/c1-8-19-10-22(12-20-9-17(2)18(3)24(14-20)30-4)27(29)23(11-19)13-21-15-25(31-5)28(33-7)26(16-21)32-6;1-6-18-13-19(15-21-17(2)9-7-10-23(21)28-3)26(27)20(14-18)16-22-24(29-4)11-8-12-25(22)30-5;1-2-15-11-18(13-16-3-7-20(23)8-4-16)22(25)19(12-15)14-17-5-9-21(24)10-6-17;1-2-13-7-16(9-14-3-5-18(23)20(25)11-14)22(27)17(8-13)10-15-4-6-19(24)21(26)12-15;1-2-15-9-18(11-16-5-3-7-21-13-16)20(23)19(10-15)12-17-6-4-8-22-14-17;1-2-15-11-16(13-18-7-3-5-9-21-18)20(23)17(12-15)14-19-8-4-6-10-22-19/h9,12-16,19H,8,10-11H2,1-7H3;7-12,15-16,18H,6,13-14H2,1-5H3;3-10,13-15H,2,11-12H2,1H3;3-6,9-13H,2,7-8H2,1H3;3-8,11-15H,2,9-10H2,1H3;3-10,13-15H,2,11-12H2,1H3/b22-12+,23-13+;19-15+,20-16+;18-13+,19-14+;16-9+,17-10+;18-11+,19-12+;16-13+,17-14+
InChIKeyMNMJMIDZLQCDOT-QHKRKMGUSA-N
XLogP35.96
TPSA218.59 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002366.29
LogP ≤ 535.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-ethylcyclohexan-1-one;(2E,6E)-2,6-bis[(3,4-dichlorophenyl)methylidene]-4-ethylcyclohexan-1-one;(2E,6E)-2-[(2,6-dimethoxyphenyl)methylidene]-4-ethyl-6-[(2-methoxy-6-methylphenyl)methylidene]cyclohexan-1-one;(2E,6E)-4-ethyl-2,6-bis(pyridin-2-ylmethylidene)cyclohexan-1-one;(2E,6E)-4-ethyl-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one;(2E,6E)-4-ethyl-2-[(3-methoxy-4,5-dimethylphenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-ethylcyclohexan-1-one;(2E,6E)-2,6-bis[(3,4-dichlorophenyl)methylidene]-4-ethylcyclohexan-1-one;(2E,6E)-2-[(2,6-dimethoxyphenyl)methylidene]-4-ethyl-6-[(2-methoxy-6-methylphenyl)methylidene]cyclohexan-1-one;(2E,6E)-4-ethyl-2,6-bis(pyridin-2-ylmethylidene)cyclohexan-1-one;(2E,6E)-4-ethyl-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one;(2E,6E)-4-ethyl-2-[(3-methoxy-4,5-dimethylphenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-ethylcyclohexan-1-one;(2E,6E)-2,6-bis[(3,4-dichlorophenyl)methylidene]-4-ethylcyclohexan-1-one;(2E,6E)-2-[(2,6-dimethoxyphenyl)methylidene]-4-ethyl-6-[(2-methoxy-6-methylphenyl)methylidene]cyclohexan-1-one;(2E,6E)-4-ethyl-2,6-bis(pyridin-2-ylmethylidene)cyclohexan-1-one;(2E,6E)-4-ethyl-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one;(2E,6E)-4-ethyl-2-[(3-methoxy-4,5-dimethylphenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one (CID 159617695) is (2E,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-ethylcyclohexan-1-one;(2E,6E)-2,6-bis[(3,4-dichlorophenyl)methylidene]-4-ethylcyclohexan-1-one;(2E,6E)-2-[(2,6-dimethoxyphenyl)methylidene]-4-ethyl-6-[(2-methoxy-6-methylphenyl)methylidene]cyclohexan-1-one;(2E,6E)-4-ethyl-2,6-bis(pyridin-2-ylmethylidene)cyclohexan-1-one;(2E,6E)-4-ethyl-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one;(2E,6E)-4-ethyl-2-[(3-methoxy-4,5-dimethylphenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-ethylcyclohexan-1-one;(2E,6E)-2,6-bis[(3,4-dichlorophenyl)methylidene]-4-ethylcyclohexan-1-one;(2E,6E)-2-[(2,6-dimethoxyphenyl)methylidene]-4-ethyl-6-[(2-methoxy-6-methylphenyl)methylidene]cyclohexan-1-one;(2E,6E)-4-ethyl-2,6-bis(pyridin-2-ylmethylidene)cyclohexan-1-one;(2E,6E)-4-ethyl-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one;(2E,6E)-4-ethyl-2-[(3-methoxy-4,5-dimethylphenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-ethylcyclohexan-1-one;(2E,6E)-2,6-bis[(3,4-dichlorophenyl)methylidene]-4-ethylcyclohexan-1-one;(2E,6E)-2-[(2,6-dimethoxyphenyl)methylidene]-4-ethyl-6-[(2-methoxy-6-methylphenyl)methylidene]cyclohexan-1-one;(2E,6E)-4-ethyl-2,6-bis(pyridin-2-ylmethylidene)cyclohexan-1-one;(2E,6E)-4-ethyl-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one;(2E,6E)-4-ethyl-2-[(3-methoxy-4,5-dimethylphenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one is CCC1C/C(=C\c2c(C)cccc2OC)C(=O)/C(=C/c2c(OC)cccc2OC)C1.CCC1C/C(=C\c2cc(C)c(C)c(OC)c2)C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)C1.CCC1C/C(=C\c2ccc(Br)cc2)C(=O)/C(=C/c2ccc(Br)cc2)C1.CCC1C/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)C1.CCC1C/C(=C\c2ccccn2)C(=O)/C(=C/c2ccccn2)C1.CCC1C/C(=C\c2cccnc2)C(=O)/C(=C/c2cccnc2)C1.
What is the InChIKey of (2E,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-ethylcyclohexan-1-one;(2E,6E)-2,6-bis[(3,4-dichlorophenyl)methylidene]-4-ethylcyclohexan-1-one;(2E,6E)-2-[(2,6-dimethoxyphenyl)methylidene]-4-ethyl-6-[(2-methoxy-6-methylphenyl)methylidene]cyclohexan-1-one;(2E,6E)-4-ethyl-2,6-bis(pyridin-2-ylmethylidene)cyclohexan-1-one;(2E,6E)-4-ethyl-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one;(2E,6E)-4-ethyl-2-[(3-methoxy-4,5-dimethylphenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one?
The InChIKey is MNMJMIDZLQCDOT-QHKRKMGUSA-N. The full InChI is InChI=1S/C28H34O5.C26H30O4.C22H20Br2O.C22H18Cl4O.2C20H20N2O/c1-8-19-10-22(12-20-9-17(2)18(3)24(14-20)30-4)27(29)23(11-19)13-21-15-25(31-5)28(33-7)26(16-21)32-6;1-6-18-13-19(15-21-17(2)9-7-10-23(21)28-3)26(27)20(14-18)16-22-24(29-4)11-8-12-25(22)30-5;1-2-15-11-18(13-16-3-7-20(23)8-4-16)22(25)19(12-15)14-17-5-9-21(24)10-6-17;1-2-13-7-16(9-14-3-5-18(23)20(25)11-14)22(27)17(8-13)10-15-4-6-19(24)21(26)12-15;1-2-15-9-18(11-16-5-3-7-21-13-16)20(23)19(10-15)12-17-6-4-8-22-14-17;1-2-15-11-16(13-18-7-3-5-9-21-18)20(23)17(12-15)14-19-8-4-6-10-22-19/h9,12-16,19H,8,10-11H2,1-7H3;7-12,15-16,18H,6,13-14H2,1-5H3;3-10,13-15H,2,11-12H2,1H3;3-6,9-13H,2,7-8H2,1H3;3-8,11-15H,2,9-10H2,1H3;3-10,13-15H,2,11-12H2,1H3/b22-12+,23-13+;19-15+,20-16+;18-13+,19-14+;16-9+,17-10+;18-11+,19-12+;16-13+,17-14+.
What are the key properties of (2E,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-ethylcyclohexan-1-one;(2E,6E)-2,6-bis[(3,4-dichlorophenyl)methylidene]-4-ethylcyclohexan-1-one;(2E,6E)-2-[(2,6-dimethoxyphenyl)methylidene]-4-ethyl-6-[(2-methoxy-6-methylphenyl)methylidene]cyclohexan-1-one;(2E,6E)-4-ethyl-2,6-bis(pyridin-2-ylmethylidene)cyclohexan-1-one;(2E,6E)-4-ethyl-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one;(2E,6E)-4-ethyl-2-[(3-methoxy-4,5-dimethylphenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one?
(2E,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-ethylcyclohexan-1-one;(2E,6E)-2,6-bis[(3,4-dichlorophenyl)methylidene]-4-ethylcyclohexan-1-one;(2E,6E)-2-[(2,6-dimethoxyphenyl)methylidene]-4-ethyl-6-[(2-methoxy-6-methylphenyl)methylidene]cyclohexan-1-one;(2E,6E)-4-ethyl-2,6-bis(pyridin-2-ylmethylidene)cyclohexan-1-one;(2E,6E)-4-ethyl-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one;(2E,6E)-4-ethyl-2-[(3-methoxy-4,5-dimethylphenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one has a molecular weight of 2366.29 g/mol, XLogP of 35.96, 25 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-ethylcyclohexan-1-one;(2E,6E)-2,6-bis[(3,4-dichlorophenyl)methylidene]-4-ethylcyclohexan-1-one;(2E,6E)-2-[(2,6-dimethoxyphenyl)methylidene]-4-ethyl-6-[(2-methoxy-6-methylphenyl)methylidene]cyclohexan-1-one;(2E,6E)-4-ethyl-2,6-bis(pyridin-2-ylmethylidene)cyclohexan-1-one;(2E,6E)-4-ethyl-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one;(2E,6E)-4-ethyl-2-[(3-methoxy-4,5-dimethylphenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 159617695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).