(E)-3-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]prop-2-enoic acid;2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;bis(2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid);ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate

C113H140N14O14 — CID 161074329

About (E)-3-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]prop-2-enoic acid;2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;bis(2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid);ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate

(E)-3-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]prop-2-enoic acid;2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;bis(2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid);ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate (PubChem CID 161074329) has the molecular formula C113H140N14O14 and a molecular weight of 1918.45 g/mol. Its IUPAC name is (E)-3-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]prop-2-enoic acid;2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;bis(2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid);ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate.

Molecular Properties

• Compound Name: (E)-3-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]prop-2-enoic acid;2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;bis(2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid);ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate
• PubChem CID: 161074329
• Molecular Formula: C113H140N14O14
• Molecular Weight: 1918.45 g/mol
• Exact Mass: 1917.07
• IUPAC Name: (E)-3-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]prop-2-enoic acid;2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;bis(2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid);ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate
• SMILES: CCOC(=O)Cc1ccc(CC(=O)c2ncc(C)[nH]2)c(C2=CCC(C)(C)CC2)n1.Cc1cnc(C(=O)Cc2ccc(/C=C/C(=O)O)cc2C2=CCCCC2)[nH]1.Cc1cnc(C(=O)Cc2ccc(C(C)(C)OCCN(C)C)cc2C2=CCC(C)(C)CC2)[nH]1.Cc1cnc(C(=O)Cc2ccc(CC(=O)O)nc2C2=CCC(C)(C)CC2)[nH]1.Cc1cnc(C(=O)Cc2ccc(CC(=O)O)nc2C2=CCC(C)(C)CC2)[nH]1
• InChI: InChI=1S/C27H39N3O2.C23H29N3O3.2C21H25N3O3.C21H22N2O3/c1-19-18-28-25(29-19)24(31)16-21-8-9-22(27(4,5)32-15-14-30(6)7)17-23(21)20-10-12-26(2,3)13-11-20;1-5-29-20(28)13-18-7-6-17(12-19(27)22-24-14-15(2)25-22)21(26-18)16-8-10-23(3,4)11-9-16;2*1-13-12-22-20(23-13)17(25)10-15-4-5-16(11-18(26)27)24-19(15)14-6-8-21(2,3)9-7-14;1-14-13-22-21(23-14)19(24)12-17-9-7-15(8-10-20(25)26)11-18(17)16-5-3-2-4-6-16/h8-10,17-18H,11-16H2,1-7H3,(H,28,29);6-8,14H,5,9-13H2,1-4H3,(H,24,25);2*4-6,12H,7-11H2,1-3H3,(H,22,23)(H,26,27);5,7-11,13H,2-4,6,12H2,1H3,(H,22,23)(H,25,26)/b;;;;10-8+
• InChIKey: UFBGXEBCTBMNAD-CJFRPLIASA-N
• XLogP: 21.50
• TPSA: 418.09 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 34
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1918.45
LogP ≤ 5	21.50
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]prop-2-enoic acid;2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;bis(2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid);ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate?

The IUPAC name of (E)-3-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]prop-2-enoic acid;2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;bis(2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid);ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate (CID 161074329) is (E)-3-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]prop-2-enoic acid;2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;bis(2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid);ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate.

What is the SMILES notation for (E)-3-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]prop-2-enoic acid;2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;bis(2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid);ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate?

The canonical SMILES for (E)-3-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]prop-2-enoic acid;2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;bis(2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid);ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate is CCOC(=O)Cc1ccc(CC(=O)c2ncc(C)[nH]2)c(C2=CCC(C)(C)CC2)n1.Cc1cnc(C(=O)Cc2ccc(/C=C/C(=O)O)cc2C2=CCCCC2)[nH]1.Cc1cnc(C(=O)Cc2ccc(C(C)(C)OCCN(C)C)cc2C2=CCC(C)(C)CC2)[nH]1.Cc1cnc(C(=O)Cc2ccc(CC(=O)O)nc2C2=CCC(C)(C)CC2)[nH]1.Cc1cnc(C(=O)Cc2ccc(CC(=O)O)nc2C2=CCC(C)(C)CC2)[nH]1.

What is the InChIKey of (E)-3-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]prop-2-enoic acid;2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;bis(2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid);ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate?

The InChIKey is UFBGXEBCTBMNAD-CJFRPLIASA-N. The full InChI is InChI=1S/C27H39N3O2.C23H29N3O3.2C21H25N3O3.C21H22N2O3/c1-19-18-28-25(29-19)24(31)16-21-8-9-22(27(4,5)32-15-14-30(6)7)17-23(21)20-10-12-26(2,3)13-11-20;1-5-29-20(28)13-18-7-6-17(12-19(27)22-24-14-15(2)25-22)21(26-18)16-8-10-23(3,4)11-9-16;2*1-13-12-22-20(23-13)17(25)10-15-4-5-16(11-18(26)27)24-19(15)14-6-8-21(2,3)9-7-14;1-14-13-22-21(23-14)19(24)12-17-9-7-15(8-10-20(25)26)11-18(17)16-5-3-2-4-6-16/h8-10,17-18H,11-16H2,1-7H3,(H,28,29);6-8,14H,5,9-13H2,1-4H3,(H,24,25);2*4-6,12H,7-11H2,1-3H3,(H,22,23)(H,26,27);5,7-11,13H,2-4,6,12H2,1H3,(H,22,23)(H,25,26)/b;;;;10-8+.

What are the key properties of (E)-3-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]prop-2-enoic acid;2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;bis(2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid);ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate?

(E)-3-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]prop-2-enoic acid;2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;bis(2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid);ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate has a molecular weight of 1918.45 g/mol, XLogP of 21.50, 34 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]prop-2-enoic acid;2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;bis(2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid);ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate is sourced from PubChem (CID 161074329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).