ethyl (2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate

C26H28F6N2O4 — CID 58656676

About ethyl (2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate

ethyl (2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 58656676) has the molecular formula C26H28F6N2O4 and a molecular weight of 546.51 g/mol. Its IUPAC name is ethyl (2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate
• PubChem CID: 58656676
• Molecular Formula: C26H28F6N2O4
• Molecular Weight: 546.51 g/mol
• Exact Mass: 546.20
• IUPAC Name: ethyl (2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate
• SMILES: CCOC(=O)N1c2cc(C)c(C)cc2N(C(C(=O)OC)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC
• InChI: InChI=1S/C26H28F6N2O4/c1-6-19-13-33(20-8-14(3)15(4)9-21(20)34(19)24(36)38-7-2)22(23(35)37-5)16-10-17(25(27,28)29)12-18(11-16)26(30,31)32/h8-12,19,22H,6-7,13H2,1-5H3/t19-,22?/m1/s1
• InChIKey: GPTDGDLLZCMCAO-LCQOSCCDSA-N
• XLogP: 6.82
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.51
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate?

The IUPAC name of ethyl (2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate (CID 58656676) is ethyl (2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate.

What is the SMILES notation for ethyl (2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate?

The canonical SMILES for ethyl (2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate is CCOC(=O)N1c2cc(C)c(C)cc2N(C(C(=O)OC)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC.

What is the InChIKey of ethyl (2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate?

The InChIKey is GPTDGDLLZCMCAO-LCQOSCCDSA-N. The full InChI is InChI=1S/C26H28F6N2O4/c1-6-19-13-33(20-8-14(3)15(4)9-21(20)34(19)24(36)38-7-2)22(23(35)37-5)16-10-17(25(27,28)29)12-18(11-16)26(30,31)32/h8-12,19,22H,6-7,13H2,1-5H3/t19-,22?/m1/s1.

What are the key properties of ethyl (2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate?

ethyl (2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 546.51 g/mol, XLogP of 6.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 58656676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).