ethyl 2-(3-fluoro-4-nitrophenyl)-2-(2-methylphenyl)acetate

C17H16FNO4 — CID 59840737

IUPACethyl 2-(3-fluoro-4-nitrophenyl)-2-(2-methylphenyl)acetate
SMILESCCOC(=O)C(c1ccc([N+](=O)[O-])c(F)c1)c1ccccc1C
InChIInChI=1S/C17H16FNO4/c1-3-23-17(20)16(13-7-5-4-6-11(13)2)12-8-9-15(19(21)22)14(18)10-12/h4-10,16H,3H2,1-2H3
InChIKeyPLBPNELPWDIGNI-UHFFFAOYSA-N
MW317.32 g/mol
LogP3.74
Rot. Bonds5

About ethyl 2-(3-fluoro-4-nitrophenyl)-2-(2-methylphenyl)acetate

ethyl 2-(3-fluoro-4-nitrophenyl)-2-(2-methylphenyl)acetate (PubChem CID 59840737) has the molecular formula C17H16FNO4 and a molecular weight of 317.32 g/mol. Its IUPAC name is ethyl 2-(3-fluoro-4-nitrophenyl)-2-(2-methylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-fluoro-4-nitrophenyl)-2-(2-methylphenyl)acetate
PubChem CID59840737
Molecular FormulaC17H16FNO4
Molecular Weight317.32 g/mol
Exact Mass317.11
IUPAC Nameethyl 2-(3-fluoro-4-nitrophenyl)-2-(2-methylphenyl)acetate
SMILESCCOC(=O)C(c1ccc([N+](=O)[O-])c(F)c1)c1ccccc1C
InChIInChI=1S/C17H16FNO4/c1-3-23-17(20)16(13-7-5-4-6-11(13)2)12-8-9-15(19(21)22)14(18)10-12/h4-10,16H,3H2,1-2H3
InChIKeyPLBPNELPWDIGNI-UHFFFAOYSA-N
XLogP3.74
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-fluoro-4-nitrophenyl)-3-oxopropanoate
CID 143519036
ethyl 2-(5-fluoro-2-nitrophenyl)-2-quinolin-2-ylacetate
CID 90750396
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
ethyl 2-chloro-2-(2-nitrophenyl)acetate
CID 104574680
(2R)-2-(3-fluoro-4-nitrophenyl)propanoic acid
CID 131301299
3-(3-fluoro-4-nitrophenyl)butan-2-one
CID 70847643
(1R)-1-(3-fluoro-4-nitrophenyl)-2-methoxyethanamine
CID 11063781
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
ethyl 2-chloro-2-(4-nitronaphthalen-1-yl)acetate
CID 14667768
ethyl 2-(2-amino-3-nitrophenyl)propanoate
CID 106987675
ethyl (3S)-3-amino-2-fluoro-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride
CID 171248694
ethyl 2,3-dibromo-3-(5-chloro-2-nitrophenyl)propanoate
CID 172558148

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-fluoro-4-nitrophenyl)-2-(2-methylphenyl)acetate?
The IUPAC name of ethyl 2-(3-fluoro-4-nitrophenyl)-2-(2-methylphenyl)acetate (CID 59840737) is ethyl 2-(3-fluoro-4-nitrophenyl)-2-(2-methylphenyl)acetate.
What is the SMILES notation for ethyl 2-(3-fluoro-4-nitrophenyl)-2-(2-methylphenyl)acetate?
The canonical SMILES for ethyl 2-(3-fluoro-4-nitrophenyl)-2-(2-methylphenyl)acetate is CCOC(=O)C(c1ccc([N+](=O)[O-])c(F)c1)c1ccccc1C.
What is the InChIKey of ethyl 2-(3-fluoro-4-nitrophenyl)-2-(2-methylphenyl)acetate?
The InChIKey is PLBPNELPWDIGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO4/c1-3-23-17(20)16(13-7-5-4-6-11(13)2)12-8-9-15(19(21)22)14(18)10-12/h4-10,16H,3H2,1-2H3.
What are the key properties of ethyl 2-(3-fluoro-4-nitrophenyl)-2-(2-methylphenyl)acetate?
ethyl 2-(3-fluoro-4-nitrophenyl)-2-(2-methylphenyl)acetate has a molecular weight of 317.32 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-fluoro-4-nitrophenyl)-2-(2-methylphenyl)acetate is sourced from PubChem (CID 59840737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).