ethyl 7-[5-[(4-ethoxycarbonylphenyl)carbamoyloxymethyl]-1,2-dihydroimidazol-3-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate

C26H24F3N5O7 — CID 162548160

IUPACethyl 7-[5-[(4-ethoxycarbonylphenyl)carbamoyloxymethyl]-1,2-dihydroimidazol-3-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)OCC2=CN(c3cc4nc(C(=O)OCC)c(=O)[nH]c4cc3C(F)(F)F)CN2)cc1
InChIInChI=1S/C26H24F3N5O7/c1-3-39-23(36)14-5-7-15(8-6-14)31-25(38)41-12-16-11-34(13-30-16)20-10-19-18(9-17(20)26(27,28)29)33-22(35)21(32-19)24(37)40-4-2/h5-11,30H,3-4,12-13H2,1-2H3,(H,31,38)(H,33,35)
InChIKeyMVXKUKQLQIWKFN-UHFFFAOYSA-N
MW575.50 g/mol
LogP3.75
Rot. Bonds8

About ethyl 7-[5-[(4-ethoxycarbonylphenyl)carbamoyloxymethyl]-1,2-dihydroimidazol-3-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate

ethyl 7-[5-[(4-ethoxycarbonylphenyl)carbamoyloxymethyl]-1,2-dihydroimidazol-3-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate (PubChem CID 162548160) has the molecular formula C26H24F3N5O7 and a molecular weight of 575.50 g/mol. Its IUPAC name is ethyl 7-[5-[(4-ethoxycarbonylphenyl)carbamoyloxymethyl]-1,2-dihydroimidazol-3-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-[5-[(4-ethoxycarbonylphenyl)carbamoyloxymethyl]-1,2-dihydroimidazol-3-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate
PubChem CID162548160
Molecular FormulaC26H24F3N5O7
Molecular Weight575.50 g/mol
Exact Mass575.16
IUPAC Nameethyl 7-[5-[(4-ethoxycarbonylphenyl)carbamoyloxymethyl]-1,2-dihydroimidazol-3-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)OCC2=CN(c3cc4nc(C(=O)OCC)c(=O)[nH]c4cc3C(F)(F)F)CN2)cc1
InChIInChI=1S/C26H24F3N5O7/c1-3-39-23(36)14-5-7-15(8-6-14)31-25(38)41-12-16-11-34(13-30-16)20-10-19-18(9-17(20)26(27,28)29)33-22(35)21(32-19)24(37)40-4-2/h5-11,30H,3-4,12-13H2,1-2H3,(H,31,38)(H,33,35)
InChIKeyMVXKUKQLQIWKFN-UHFFFAOYSA-N
XLogP3.75
TPSA151.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.50
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 7-[5-[(4-ethoxycarbonylphenyl)carbamoyloxymethyl]-1,2-dihydroimidazol-3-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate with MolForge

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Related Compounds

ethyl 7-[3-[[(4-ethoxycarbonylphenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate
CID 18369189
ethyl 7-[4-[[4-(2-ethoxy-2-oxoethyl)phenyl]carbamoyloxymethyl]imidazol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate
CID 18369255
ethyl 3-oxo-7-(trifluoromethyl)-4H-quinoxaline-2-carboxylate
CID 10062508
ethyl 7-methyl-3-oxo-4H-quinoxaline-2-carboxylate
CID 18008890
ethyl 6-methyl-3-oxo-4H-quinoxaline-2-carboxylate;ethyl 7-methyl-3-oxo-4H-quinoxaline-2-carboxylate
CID 123754273
ethyl 7-bromo-3-oxo-4H-quinoxaline-2-carboxylate
CID 18369213
7-[4-[(4-carboxy-2-fluorophenyl)carbamoyloxymethyl]imidazol-1-yl]-6-methyl-3-oxo-4H-quinoxaline-2-carboxylic acid
CID 59874581
ethyl 4-[2-(hydrazinecarbonyloxy)ethoxycarbonylamino]benzoate
CID 70810353
ethyl 4-(2-chloroethoxycarbonylamino)benzoate
CID 589550
ethyl 7-oxo-8H-pteridine-6-carboxylate
CID 125448912
ethyl 4-[(7-fluoro-2-oxo-1H-quinoline-3-carbonyl)amino]benzoate
CID 110426635
ethyl 4-(2-piperidin-1-ylethoxycarbonylamino)benzoate
CID 23276159

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[5-[(4-ethoxycarbonylphenyl)carbamoyloxymethyl]-1,2-dihydroimidazol-3-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate?
The IUPAC name of ethyl 7-[5-[(4-ethoxycarbonylphenyl)carbamoyloxymethyl]-1,2-dihydroimidazol-3-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate (CID 162548160) is ethyl 7-[5-[(4-ethoxycarbonylphenyl)carbamoyloxymethyl]-1,2-dihydroimidazol-3-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 7-[5-[(4-ethoxycarbonylphenyl)carbamoyloxymethyl]-1,2-dihydroimidazol-3-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate?
The canonical SMILES for ethyl 7-[5-[(4-ethoxycarbonylphenyl)carbamoyloxymethyl]-1,2-dihydroimidazol-3-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate is CCOC(=O)c1ccc(NC(=O)OCC2=CN(c3cc4nc(C(=O)OCC)c(=O)[nH]c4cc3C(F)(F)F)CN2)cc1.
What is the InChIKey of ethyl 7-[5-[(4-ethoxycarbonylphenyl)carbamoyloxymethyl]-1,2-dihydroimidazol-3-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate?
The InChIKey is MVXKUKQLQIWKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O7/c1-3-39-23(36)14-5-7-15(8-6-14)31-25(38)41-12-16-11-34(13-30-16)20-10-19-18(9-17(20)26(27,28)29)33-22(35)21(32-19)24(37)40-4-2/h5-11,30H,3-4,12-13H2,1-2H3,(H,31,38)(H,33,35).
What are the key properties of ethyl 7-[5-[(4-ethoxycarbonylphenyl)carbamoyloxymethyl]-1,2-dihydroimidazol-3-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate?
ethyl 7-[5-[(4-ethoxycarbonylphenyl)carbamoyloxymethyl]-1,2-dihydroimidazol-3-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate has a molecular weight of 575.50 g/mol, XLogP of 3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[5-[(4-ethoxycarbonylphenyl)carbamoyloxymethyl]-1,2-dihydroimidazol-3-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylate is sourced from PubChem (CID 162548160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).