butanedioic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate

C25H26FN3O8 — CID 54767819

IUPACbutanedioic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)[C@@H](C)c1ccc(-c2ccccc2)c(F)c1.O=C(O)CCC(=O)O
InChIInChI=1S/C21H20FN3O4.C4H6O4/c1-14(17-8-9-18(19(22)12-17)16-6-4-3-5-7-16)21(26)29-11-10-24-15(2)23-13-20(24)25(27)28;5-3(6)1-2-4(7)8/h3-9,12-14H,10-11H2,1-2H3;1-2H2,(H,5,6)(H,7,8)/t14-;/m0./s1
InChIKeyTWEWSFZNDAFJHD-UQKRIMTDSA-N
MW515.49 g/mol
LogP4.19
Rot. Bonds10

About butanedioic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate

butanedioic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate (PubChem CID 54767819) has the molecular formula C25H26FN3O8 and a molecular weight of 515.49 g/mol. Its IUPAC name is butanedioic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate.

Molecular Properties

Compound Namebutanedioic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate
PubChem CID54767819
Molecular FormulaC25H26FN3O8
Molecular Weight515.49 g/mol
Exact Mass515.17
IUPAC Namebutanedioic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)[C@@H](C)c1ccc(-c2ccccc2)c(F)c1.O=C(O)CCC(=O)O
InChIInChI=1S/C21H20FN3O4.C4H6O4/c1-14(17-8-9-18(19(22)12-17)16-6-4-3-5-7-16)21(26)29-11-10-24-15(2)23-13-20(24)25(27)28;5-3(6)1-2-4(7)8/h3-9,12-14H,10-11H2,1-2H3;1-2H2,(H,5,6)(H,7,8)/t14-;/m0./s1
InChIKeyTWEWSFZNDAFJHD-UQKRIMTDSA-N
XLogP4.19
TPSA161.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.49
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 (2S)-2-(3-fluoro-4-phenylphenyl)propanoate;sulfuric acid
CID 54767315
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 14889556
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-methylbutanoate
CID 60541994
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-fluoropropanoate
CID 141294628
ethyl (2R)-2-(3-fluoro-4-phenylphenyl)propanoate
CID 95242614
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-bromopropanoate
CID 141294627
3-aminopropyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 139513351
2-phenylethyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 69403845
[6-(nitrooxymethyl)-2-pyridinyl]methyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 10295009
benzene-1,3-diol;bis(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)
CID 139062930
5-(3-fluoro-4-phenylphenyl)-4-oxohexanoic acid
CID 19785566
hexyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 171478067

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate?
The IUPAC name of butanedioic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate (CID 54767819) is butanedioic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate.
What is the SMILES notation for butanedioic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate?
The canonical SMILES for butanedioic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)[C@@H](C)c1ccc(-c2ccccc2)c(F)c1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate?
The InChIKey is TWEWSFZNDAFJHD-UQKRIMTDSA-N. The full InChI is InChI=1S/C21H20FN3O4.C4H6O4/c1-14(17-8-9-18(19(22)12-17)16-6-4-3-5-7-16)21(26)29-11-10-24-15(2)23-13-20(24)25(27)28;5-3(6)1-2-4(7)8/h3-9,12-14H,10-11H2,1-2H3;1-2H2,(H,5,6)(H,7,8)/t14-;/m0./s1.
What are the key properties of butanedioic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate?
butanedioic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate has a molecular weight of 515.49 g/mol, XLogP of 4.19, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate is sourced from PubChem (CID 54767819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).