ethyl 2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-2-(2-fluoro-4-nitrophenyl)acetate

C23H21FN2O5 — CID 15870183

IUPACethyl 2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-2-(2-fluoro-4-nitrophenyl)acetate
SMILESCCOC(=O)C(c1ccc([N+](=O)[O-])cc1F)c1cc(C)c(C(=O)c2ccccc2)n1C
InChIInChI=1S/C23H21FN2O5/c1-4-31-23(28)20(17-11-10-16(26(29)30)13-18(17)24)19-12-14(2)21(25(19)3)22(27)15-8-6-5-7-9-15/h5-13,20H,4H2,1-3H3
InChIKeyNGUTZJSVVSNCSJ-UHFFFAOYSA-N
MW424.43 g/mol
LogP4.31
Rot. Bonds7

About ethyl 2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-2-(2-fluoro-4-nitrophenyl)acetate

ethyl 2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-2-(2-fluoro-4-nitrophenyl)acetate (PubChem CID 15870183) has the molecular formula C23H21FN2O5 and a molecular weight of 424.43 g/mol. Its IUPAC name is ethyl 2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-2-(2-fluoro-4-nitrophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-2-(2-fluoro-4-nitrophenyl)acetate
PubChem CID15870183
Molecular FormulaC23H21FN2O5
Molecular Weight424.43 g/mol
Exact Mass424.14
IUPAC Nameethyl 2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-2-(2-fluoro-4-nitrophenyl)acetate
SMILESCCOC(=O)C(c1ccc([N+](=O)[O-])cc1F)c1cc(C)c(C(=O)c2ccccc2)n1C
InChIInChI=1S/C23H21FN2O5/c1-4-31-23(28)20(17-11-10-16(26(29)30)13-18(17)24)19-12-14(2)21(25(19)3)22(27)15-8-6-5-7-9-15/h5-13,20H,4H2,1-3H3
InChIKeyNGUTZJSVVSNCSJ-UHFFFAOYSA-N
XLogP4.31
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
ethyl 2-(3-fluoro-4-nitrophenyl)-2-(2-methylphenyl)acetate
CID 59840737
ethyl (3S)-3-amino-2-fluoro-3-(2-fluoro-5-nitrophenyl)propanoate
CID 171248340
ethyl 2,3-dihydroxy-3-(2-methyl-4-nitrophenyl)propanoate
CID 171866574
(2-methyl-4-nitrophenyl)-phenylmethanone
CID 12846491
2-(2-fluoro-4-nitrophenyl)pentan-3-one
CID 63549818
3-(2-fluoro-4-nitrophenyl)pentan-2-ol
CID 63201531
2-(2-fluoro-4-nitrophenyl)-3-phenylpropanoic acid
CID 104571575
ethyl 3-benzoyl-2-(4-nitrophenyl)indolizine-1-carboxylate
CID 72701002
1-O-ethyl 4-O-(2-fluoro-4-nitrophenyl) (2S)-2-(nitromethyl)butanedioate
CID 177445686
(2R)-2-amino-2-(2-fluoro-4-nitrophenyl)ethanol
CID 66514219
butanamide;(2,6-dimethyl-4-nitrophenyl)-phenylmethanone
CID 174903239

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-2-(2-fluoro-4-nitrophenyl)acetate?
The IUPAC name of ethyl 2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-2-(2-fluoro-4-nitrophenyl)acetate (CID 15870183) is ethyl 2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-2-(2-fluoro-4-nitrophenyl)acetate.
What is the SMILES notation for ethyl 2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-2-(2-fluoro-4-nitrophenyl)acetate?
The canonical SMILES for ethyl 2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-2-(2-fluoro-4-nitrophenyl)acetate is CCOC(=O)C(c1ccc([N+](=O)[O-])cc1F)c1cc(C)c(C(=O)c2ccccc2)n1C.
What is the InChIKey of ethyl 2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-2-(2-fluoro-4-nitrophenyl)acetate?
The InChIKey is NGUTZJSVVSNCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O5/c1-4-31-23(28)20(17-11-10-16(26(29)30)13-18(17)24)19-12-14(2)21(25(19)3)22(27)15-8-6-5-7-9-15/h5-13,20H,4H2,1-3H3.
What are the key properties of ethyl 2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-2-(2-fluoro-4-nitrophenyl)acetate?
ethyl 2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-2-(2-fluoro-4-nitrophenyl)acetate has a molecular weight of 424.43 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-2-(2-fluoro-4-nitrophenyl)acetate is sourced from PubChem (CID 15870183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).