ethyl 7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate

C25H22F3N5O6 — CID 51039915

IUPACethyl 7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Cn3cc(C(CC)(OC(=O)c4ccc([N+](=O)[O-])cc4)C(F)(F)F)nn3)ccn2c1
InChIInChI=1S/C25H22F3N5O6/c1-3-24(25(26,27)28,39-23(35)17-5-7-19(8-6-17)33(36)37)21-15-32(30-29-21)13-16-9-10-31-14-18(12-20(31)11-16)22(34)38-4-2/h5-12,14-15H,3-4,13H2,1-2H3
InChIKeyHYXRQDHLROWJAX-UHFFFAOYSA-N
MW545.47 g/mol
LogP4.69
Rot. Bonds9

About ethyl 7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate

ethyl 7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate (PubChem CID 51039915) has the molecular formula C25H22F3N5O6 and a molecular weight of 545.47 g/mol. Its IUPAC name is ethyl 7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate
PubChem CID51039915
Molecular FormulaC25H22F3N5O6
Molecular Weight545.47 g/mol
Exact Mass545.15
IUPAC Nameethyl 7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Cn3cc(C(CC)(OC(=O)c4ccc([N+](=O)[O-])cc4)C(F)(F)F)nn3)ccn2c1
InChIInChI=1S/C25H22F3N5O6/c1-3-24(25(26,27)28,39-23(35)17-5-7-19(8-6-17)33(36)37)21-15-32(30-29-21)13-16-9-10-31-14-18(12-20(31)11-16)22(34)38-4-2/h5-12,14-15H,3-4,13H2,1-2H3
InChIKeyHYXRQDHLROWJAX-UHFFFAOYSA-N
XLogP4.69
TPSA130.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.47
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate?
The IUPAC name of ethyl 7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate (CID 51039915) is ethyl 7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate.
What is the SMILES notation for ethyl 7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate?
The canonical SMILES for ethyl 7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate is CCOC(=O)c1cc2cc(Cn3cc(C(CC)(OC(=O)c4ccc([N+](=O)[O-])cc4)C(F)(F)F)nn3)ccn2c1.
What is the InChIKey of ethyl 7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate?
The InChIKey is HYXRQDHLROWJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O6/c1-3-24(25(26,27)28,39-23(35)17-5-7-19(8-6-17)33(36)37)21-15-32(30-29-21)13-16-9-10-31-14-18(12-20(31)11-16)22(34)38-4-2/h5-12,14-15H,3-4,13H2,1-2H3.
What are the key properties of ethyl 7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate?
ethyl 7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate has a molecular weight of 545.47 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[4-[1,1,1-trifluoro-2-(4-nitrobenzoyl)oxybutan-2-yl]triazol-1-yl]methyl]indolizine-2-carboxylate is sourced from PubChem (CID 51039915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).