ethyl (2S)-2-fluoro-5-naphthalen-2-yl-4-(4-nitrophenyl)-5-oxopentanoate

C23H20FNO5 — CID 175896778

IUPACethyl (2S)-2-fluoro-5-naphthalen-2-yl-4-(4-nitrophenyl)-5-oxopentanoate
SMILESCCOC(=O)[C@@H](F)CC(C(=O)c1ccc2ccccc2c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H20FNO5/c1-2-30-23(27)21(24)14-20(16-9-11-19(12-10-16)25(28)29)22(26)18-8-7-15-5-3-4-6-17(15)13-18/h3-13,20-21H,2,14H2,1H3/t20?,21-/m0/s1
InChIKeyARHMWOATCICUDF-LBAQZLPGSA-N
MW409.41 g/mol
LogP5.01
Rot. Bonds8

About ethyl (2S)-2-fluoro-5-naphthalen-2-yl-4-(4-nitrophenyl)-5-oxopentanoate

ethyl (2S)-2-fluoro-5-naphthalen-2-yl-4-(4-nitrophenyl)-5-oxopentanoate (PubChem CID 175896778) has the molecular formula C23H20FNO5 and a molecular weight of 409.41 g/mol. Its IUPAC name is ethyl (2S)-2-fluoro-5-naphthalen-2-yl-4-(4-nitrophenyl)-5-oxopentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-fluoro-5-naphthalen-2-yl-4-(4-nitrophenyl)-5-oxopentanoate
PubChem CID175896778
Molecular FormulaC23H20FNO5
Molecular Weight409.41 g/mol
Exact Mass409.13
IUPAC Nameethyl (2S)-2-fluoro-5-naphthalen-2-yl-4-(4-nitrophenyl)-5-oxopentanoate
SMILESCCOC(=O)[C@@H](F)CC(C(=O)c1ccc2ccccc2c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H20FNO5/c1-2-30-23(27)21(24)14-20(16-9-11-19(12-10-16)25(28)29)22(26)18-8-7-15-5-3-4-6-17(15)13-18/h3-13,20-21H,2,14H2,1H3/t20?,21-/m0/s1
InChIKeyARHMWOATCICUDF-LBAQZLPGSA-N
XLogP5.01
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.41
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2S)-2-fluoro-4-(4-fluorophenyl)-5-naphthalen-2-yl-5-oxopentanoate
CID 175896712
ethyl 2-fluoro-2-(4-nitrophenyl)acetate
CID 132529905
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
ethyl (3S)-3-amino-2-fluoro-3-(4-nitrophenyl)propanoate
CID 171245622
tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629
ethyl 2-(4-nitrophenyl)hexanoate
CID 67154048
ethyl 4-amino-2-(4-nitrophenyl)butanoate
CID 118348003
ethyl 7-nitronaphthalene-2-carboxylate
CID 171990152
diethyl 2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]propanedioate
CID 101443052
(4-nitrophenyl)methyl naphthalene-2-carboxylate
CID 2507538
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
diethyl 2,3-dinaphthalen-2-ylbutanedioate
CID 611707

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-fluoro-5-naphthalen-2-yl-4-(4-nitrophenyl)-5-oxopentanoate?
The IUPAC name of ethyl (2S)-2-fluoro-5-naphthalen-2-yl-4-(4-nitrophenyl)-5-oxopentanoate (CID 175896778) is ethyl (2S)-2-fluoro-5-naphthalen-2-yl-4-(4-nitrophenyl)-5-oxopentanoate.
What is the SMILES notation for ethyl (2S)-2-fluoro-5-naphthalen-2-yl-4-(4-nitrophenyl)-5-oxopentanoate?
The canonical SMILES for ethyl (2S)-2-fluoro-5-naphthalen-2-yl-4-(4-nitrophenyl)-5-oxopentanoate is CCOC(=O)[C@@H](F)CC(C(=O)c1ccc2ccccc2c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (2S)-2-fluoro-5-naphthalen-2-yl-4-(4-nitrophenyl)-5-oxopentanoate?
The InChIKey is ARHMWOATCICUDF-LBAQZLPGSA-N. The full InChI is InChI=1S/C23H20FNO5/c1-2-30-23(27)21(24)14-20(16-9-11-19(12-10-16)25(28)29)22(26)18-8-7-15-5-3-4-6-17(15)13-18/h3-13,20-21H,2,14H2,1H3/t20?,21-/m0/s1.
What are the key properties of ethyl (2S)-2-fluoro-5-naphthalen-2-yl-4-(4-nitrophenyl)-5-oxopentanoate?
ethyl (2S)-2-fluoro-5-naphthalen-2-yl-4-(4-nitrophenyl)-5-oxopentanoate has a molecular weight of 409.41 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-fluoro-5-naphthalen-2-yl-4-(4-nitrophenyl)-5-oxopentanoate is sourced from PubChem (CID 175896778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).