(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;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R)-2-hydroxy-3-methoxypropyl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate

C139H174N14O17 — CID 162138362

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;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R)-2-hydroxy-3-methoxypropyl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-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;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R)-2-hydroxy-3-methoxypropyl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate (PubChem CID 162138362) has the molecular formula C139H174N14O17 and a molecular weight of 2313.00 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;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R)-2-hydroxy-3-methoxypropyl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-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;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R)-2-hydroxy-3-methoxypropyl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate
• PubChem CID: 162138362
• Molecular Formula: C139H174N14O17
• Molecular Weight: 2313.00 g/mol
• Exact Mass: 2311.32
• 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;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R)-2-hydroxy-3-methoxypropyl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate
• SMILES: CCOC(=O)Cc1ccc(CC(=O)c2cc(C)c[nH]2)c(C2=CCC(C)(C)CC2)n1.COC[C@H](O)Cc1ccc(CC(=O)c2ncc(C)[nH]2)c(C2=CCC(C)(C)CC2)c1.Cc1c[nH]c(C(=O)Cc2ccc(CC(=O)O)nc2C2=CCC(C)(C)CC2)c1.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
• InChI: InChI=1S/C27H39N3O2.C24H32N2O3.C24H30N2O3.C22H26N2O3.C21H25N3O3.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;1-16-14-25-23(26-16)22(28)13-19-6-5-17(11-20(27)15-29-4)12-21(19)18-7-9-24(2,3)10-8-18;1-5-29-22(28)14-19-7-6-18(13-21(27)20-12-16(2)15-25-20)23(26-19)17-8-10-24(3,4)11-9-17;1-14-10-18(23-13-14)19(25)11-16-4-5-17(12-20(26)27)24-21(16)15-6-8-22(2,3)9-7-15;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);5-7,12,14,20,27H,8-11,13,15H2,1-4H3,(H,25,26);6-8,12,15,25H,5,9-11,13-14H2,1-4H3;4-6,10,13,23H,7-9,11-12H2,1-3H3,(H,26,27);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+/t;20-;;;;/m.1..../s1
• InChIKey: ZJPAZGGVOHVDHE-GEGHDRPYSA-N
• XLogP: 27.00
• TPSA: 467.52 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 42
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2313.00
LogP ≤ 5	27.00
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

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;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R)-2-hydroxy-3-methoxypropyl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-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;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R)-2-hydroxy-3-methoxypropyl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate (CID 162138362) 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;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R)-2-hydroxy-3-methoxypropyl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-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;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R)-2-hydroxy-3-methoxypropyl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-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;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R)-2-hydroxy-3-methoxypropyl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate is CCOC(=O)Cc1ccc(CC(=O)c2cc(C)c[nH]2)c(C2=CCC(C)(C)CC2)n1.COC[C@H](O)Cc1ccc(CC(=O)c2ncc(C)[nH]2)c(C2=CCC(C)(C)CC2)c1.Cc1c[nH]c(C(=O)Cc2ccc(CC(=O)O)nc2C2=CCC(C)(C)CC2)c1.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.

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;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R)-2-hydroxy-3-methoxypropyl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate?

The InChIKey is ZJPAZGGVOHVDHE-GEGHDRPYSA-N. The full InChI is InChI=1S/C27H39N3O2.C24H32N2O3.C24H30N2O3.C22H26N2O3.C21H25N3O3.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;1-16-14-25-23(26-16)22(28)13-19-6-5-17(11-20(27)15-29-4)12-21(19)18-7-9-24(2,3)10-8-18;1-5-29-22(28)14-19-7-6-18(13-21(27)20-12-16(2)15-25-20)23(26-19)17-8-10-24(3,4)11-9-17;1-14-10-18(23-13-14)19(25)11-16-4-5-17(12-20(26)27)24-21(16)15-6-8-22(2,3)9-7-15;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);5-7,12,14,20,27H,8-11,13,15H2,1-4H3,(H,25,26);6-8,12,15,25H,5,9-11,13-14H2,1-4H3;4-6,10,13,23H,7-9,11-12H2,1-3H3,(H,26,27);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+/t;20-;;;;/m.1..../s1.

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;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R)-2-hydroxy-3-methoxypropyl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-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;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R)-2-hydroxy-3-methoxypropyl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate has a molecular weight of 2313.00 g/mol, XLogP of 27.00, 42 rotatable bonds, 10 hydrogen bond donors, and 22 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;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R)-2-hydroxy-3-methoxypropyl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetic acid;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate is sourced from PubChem (CID 162138362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).