2-[2-(1,3-benzoxazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[2-(1H-imidazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzothiazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(6-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione

C145H157N9O18S2 — CID 160781468

About 2-[2-(1,3-benzoxazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[2-(1H-imidazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzothiazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(6-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione

2-[2-(1,3-benzoxazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[2-(1H-imidazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzothiazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(6-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 160781468) has the molecular formula C145H157N9O18S2 and a molecular weight of 2378.03 g/mol. Its IUPAC name is 2-[2-(1,3-benzoxazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[2-(1H-imidazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzothiazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(6-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

• Compound Name: 2-[2-(1,3-benzoxazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[2-(1H-imidazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzothiazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(6-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione
• PubChem CID: 160781468
• Molecular Formula: C145H157N9O18S2
• Molecular Weight: 2378.03 g/mol
• Exact Mass: 2376.11
• IUPAC Name: 2-[2-(1,3-benzoxazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[2-(1H-imidazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzothiazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(6-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione
• SMILES: CC1=C(C)C(=O)C(CCCC2=NC=CC2)=C(C)C1=O.CC1=C(C)C(=O)C(CCCC2=Nc3cc(C)ccc3C2)=C(C)C1=O.CC1=C(C)C(=O)C(CCCC2=Nc3cccc(C)c3C2)=C(C)C1=O.CC1=C(C)C(=O)C(CCCc2nc3cc(C)ccc3s2)=C(C)C1=O.CC1=C(C)C(=O)C(CCCc2nc3ccc(C)cc3o2)=C(C)C1=O.CC1=C(C)C(=O)C(CCc2nc3ccccc3o2)=C(C)C1=O.CC1=C(C)C(=O)C(CCc2ncc(C)s2)=C(C)C1=O.CC1=C(C)C(=O)C(CCc2ncc[nH]2)=C(C)C1=O
• InChI: InChI=1S/2C21H23NO2.C20H21NO3.C20H21NO2S.C18H17NO3.C16H19NO2.C15H17NO2S.C14H16N2O2/c1-12-7-5-10-19-18(12)11-16(22-19)8-6-9-17-15(4)20(23)13(2)14(3)21(17)24;1-12-8-9-16-11-17(22-19(16)10-12)6-5-7-18-15(4)20(23)13(2)14(3)21(18)24;1-11-8-9-16-17(10-11)24-18(21-16)7-5-6-15-14(4)19(22)12(2)13(3)20(15)23;1-11-8-9-17-16(10-11)21-18(24-17)7-5-6-15-14(4)19(22)12(2)13(3)20(15)23;1-10-11(2)18(21)13(12(3)17(10)20)8-9-16-19-14-6-4-5-7-15(14)22-16;1-10-11(2)16(19)14(12(3)15(10)18)8-4-6-13-7-5-9-17-13;1-8-7-16-13(19-8)6-5-12-11(4)14(17)9(2)10(3)15(12)18;1-8-9(2)14(18)11(10(3)13(8)17)4-5-12-15-6-7-16-12/h5,7,10H,6,8-9,11H2,1-4H3;8-10H,5-7,11H2,1-4H3;2*8-10H,5-7H2,1-4H3;4-7H,8-9H2,1-3H3;5,9H,4,6-8H2,1-3H3;7H,5-6H2,1-4H3;6-7H,4-5H2,1-3H3,(H,15,16)
• InChIKey: SAQFIPVGMQFVMW-UHFFFAOYSA-N
• XLogP: 30.41
• TPSA: 416.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 28
• Rotatable Bonds: 29
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2378.03
LogP ≤ 5	30.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzoxazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[2-(1H-imidazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzothiazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(6-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione?

The IUPAC name of 2-[2-(1,3-benzoxazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[2-(1H-imidazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzothiazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(6-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione (CID 160781468) is 2-[2-(1,3-benzoxazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[2-(1H-imidazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzothiazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(6-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione.

What is the SMILES notation for 2-[2-(1,3-benzoxazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[2-(1H-imidazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzothiazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(6-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione?

The canonical SMILES for 2-[2-(1,3-benzoxazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[2-(1H-imidazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzothiazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(6-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCCC2=NC=CC2)=C(C)C1=O.CC1=C(C)C(=O)C(CCCC2=Nc3cc(C)ccc3C2)=C(C)C1=O.CC1=C(C)C(=O)C(CCCC2=Nc3cccc(C)c3C2)=C(C)C1=O.CC1=C(C)C(=O)C(CCCc2nc3cc(C)ccc3s2)=C(C)C1=O.CC1=C(C)C(=O)C(CCCc2nc3ccc(C)cc3o2)=C(C)C1=O.CC1=C(C)C(=O)C(CCc2nc3ccccc3o2)=C(C)C1=O.CC1=C(C)C(=O)C(CCc2ncc(C)s2)=C(C)C1=O.CC1=C(C)C(=O)C(CCc2ncc[nH]2)=C(C)C1=O.

What is the InChIKey of 2-[2-(1,3-benzoxazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[2-(1H-imidazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzothiazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(6-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione?

The InChIKey is SAQFIPVGMQFVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H23NO2.C20H21NO3.C20H21NO2S.C18H17NO3.C16H19NO2.C15H17NO2S.C14H16N2O2/c1-12-7-5-10-19-18(12)11-16(22-19)8-6-9-17-15(4)20(23)13(2)14(3)21(17)24;1-12-8-9-16-11-17(22-19(16)10-12)6-5-7-18-15(4)20(23)13(2)14(3)21(18)24;1-11-8-9-16-17(10-11)24-18(21-16)7-5-6-15-14(4)19(22)12(2)13(3)20(15)23;1-11-8-9-17-16(10-11)21-18(24-17)7-5-6-15-14(4)19(22)12(2)13(3)20(15)23;1-10-11(2)18(21)13(12(3)17(10)20)8-9-16-19-14-6-4-5-7-15(14)22-16;1-10-11(2)16(19)14(12(3)15(10)18)8-4-6-13-7-5-9-17-13;1-8-7-16-13(19-8)6-5-12-11(4)14(17)9(2)10(3)15(12)18;1-8-9(2)14(18)11(10(3)13(8)17)4-5-12-15-6-7-16-12/h5,7,10H,6,8-9,11H2,1-4H3;8-10H,5-7,11H2,1-4H3;2*8-10H,5-7H2,1-4H3;4-7H,8-9H2,1-3H3;5,9H,4,6-8H2,1-3H3;7H,5-6H2,1-4H3;6-7H,4-5H2,1-3H3,(H,15,16).

What are the key properties of 2-[2-(1,3-benzoxazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[2-(1H-imidazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzothiazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(6-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione?

2-[2-(1,3-benzoxazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[2-(1H-imidazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzothiazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(6-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 2378.03 g/mol, XLogP of 30.41, 29 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1,3-benzoxazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[2-(1H-imidazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(5-methyl-1,3-benzothiazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(6-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 160781468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).