ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-(3-methoxy-3-oxopropyl)tetrazol-5-yl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate

C28H27F9N6O4 — CID 11650505

About ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-(3-methoxy-3-oxopropyl)tetrazol-5-yl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate

ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-(3-methoxy-3-oxopropyl)tetrazol-5-yl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 11650505) has the molecular formula C28H27F9N6O4 and a molecular weight of 682.54 g/mol. Its IUPAC name is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-(3-methoxy-3-oxopropyl)tetrazol-5-yl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-(3-methoxy-3-oxopropyl)tetrazol-5-yl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate
• PubChem CID: 11650505
• Molecular Formula: C28H27F9N6O4
• Molecular Weight: 682.54 g/mol
• Exact Mass: 682.20
• IUPAC Name: ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-(3-methoxy-3-oxopropyl)tetrazol-5-yl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate
• SMILES: CCOC(=O)N1c2ccc(C(F)(F)F)cc2N(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCC(=O)OC)n2)CC1CC
• InChI: InChI=1S/C28H27F9N6O4/c1-4-19-14-41(21-13-16(26(29,30)31)6-7-20(21)43(19)25(45)47-5-2)23(24-38-40-42(39-24)9-8-22(44)46-3)15-10-17(27(32,33)34)12-18(11-15)28(35,36)37/h6-7,10-13,19,23H,4-5,8-9,14H2,1-3H3
• InChIKey: JOYAUBZDITVLEK-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 102.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.54
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-(3-methoxy-3-oxopropyl)tetrazol-5-yl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate?

The IUPAC name of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-(3-methoxy-3-oxopropyl)tetrazol-5-yl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate (CID 11650505) is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-(3-methoxy-3-oxopropyl)tetrazol-5-yl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate.

What is the SMILES notation for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-(3-methoxy-3-oxopropyl)tetrazol-5-yl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate?

The canonical SMILES for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-(3-methoxy-3-oxopropyl)tetrazol-5-yl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate is CCOC(=O)N1c2ccc(C(F)(F)F)cc2N(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCC(=O)OC)n2)CC1CC.

What is the InChIKey of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-(3-methoxy-3-oxopropyl)tetrazol-5-yl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate?

The InChIKey is JOYAUBZDITVLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F9N6O4/c1-4-19-14-41(21-13-16(26(29,30)31)6-7-20(21)43(19)25(45)47-5-2)23(24-38-40-42(39-24)9-8-22(44)46-3)15-10-17(27(32,33)34)12-18(11-15)28(35,36)37/h6-7,10-13,19,23H,4-5,8-9,14H2,1-3H3.

What are the key properties of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-(3-methoxy-3-oxopropyl)tetrazol-5-yl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate?

ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-(3-methoxy-3-oxopropyl)tetrazol-5-yl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 682.54 g/mol, XLogP of 6.64, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-(3-methoxy-3-oxopropyl)tetrazol-5-yl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 11650505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).