2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(2,4-difluorophenyl)-4-oxobutanoate

C16H15F2N3O5 — CID 60541790

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(2,4-difluorophenyl)-4-oxobutanoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)CCC(=O)c1ccc(F)cc1F
InChIInChI=1S/C16H15F2N3O5/c1-10-19-9-15(21(24)25)20(10)6-7-26-16(23)5-4-14(22)12-3-2-11(17)8-13(12)18/h2-3,8-9H,4-7H2,1H3
InChIKeyMJRHBDZRJVQONF-UHFFFAOYSA-N
MW367.31 g/mol
LogP2.58
Rot. Bonds8

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(2,4-difluorophenyl)-4-oxobutanoate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(2,4-difluorophenyl)-4-oxobutanoate (PubChem CID 60541790) has the molecular formula C16H15F2N3O5 and a molecular weight of 367.31 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(2,4-difluorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(2,4-difluorophenyl)-4-oxobutanoate
PubChem CID60541790
Molecular FormulaC16H15F2N3O5
Molecular Weight367.31 g/mol
Exact Mass367.10
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(2,4-difluorophenyl)-4-oxobutanoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)CCC(=O)c1ccc(F)cc1F
InChIInChI=1S/C16H15F2N3O5/c1-10-19-9-15(21(24)25)20(10)6-7-26-16(23)5-4-14(22)12-3-2-11(17)8-13(12)18/h2-3,8-9H,4-7H2,1H3
InChIKeyMJRHBDZRJVQONF-UHFFFAOYSA-N
XLogP2.58
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.31
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

2-(2-methyl-5-nitroimidazol-1-yl)ethyl butanoate
CID 10752600
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2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(4-chlorophenyl)butanoate
CID 55913349
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 171853857
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[2-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]hydrazinyl]methylamino]-4-oxobutanoate
CID 87758433
2-[bis[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl]amino]acetate
CID 86306571
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-(4-methylpiperazin-1-yl)acetate
CID 13339448
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-sulfanylethyl carbonate
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2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-bromopropanoate
CID 141294627
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-[4-(4-nitrophenyl)piperazin-1-yl]propanoate
CID 45112574
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(cyclopropanecarbonylamino)butanoate
CID 60542056
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-tert-butylbenzoate
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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(2,4-difluorophenyl)-4-oxobutanoate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(2,4-difluorophenyl)-4-oxobutanoate (CID 60541790) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(2,4-difluorophenyl)-4-oxobutanoate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(2,4-difluorophenyl)-4-oxobutanoate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(2,4-difluorophenyl)-4-oxobutanoate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)CCC(=O)c1ccc(F)cc1F.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(2,4-difluorophenyl)-4-oxobutanoate?
The InChIKey is MJRHBDZRJVQONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3O5/c1-10-19-9-15(21(24)25)20(10)6-7-26-16(23)5-4-14(22)12-3-2-11(17)8-13(12)18/h2-3,8-9H,4-7H2,1H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(2,4-difluorophenyl)-4-oxobutanoate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(2,4-difluorophenyl)-4-oxobutanoate has a molecular weight of 367.31 g/mol, XLogP of 2.58, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(2,4-difluorophenyl)-4-oxobutanoate is sourced from PubChem (CID 60541790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).