ethyl 4-(4-fluorophenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate

C21H18FNO5 — CID 5173480

IUPACethyl 4-(4-fluorophenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2ccc(F)cc2)CC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H18FNO5/c1-2-28-21(25)20-18(14-4-3-5-17(10-14)23(26)27)11-15(12-19(20)24)13-6-8-16(22)9-7-13/h3-10,12,18,20H,2,11H2,1H3
InChIKeyFKPIHMWYZYRBSX-UHFFFAOYSA-N
MW383.38 g/mol
LogP4.05
Rot. Bonds5

About ethyl 4-(4-fluorophenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate

ethyl 4-(4-fluorophenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 5173480) has the molecular formula C21H18FNO5 and a molecular weight of 383.38 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID5173480
Molecular FormulaC21H18FNO5
Molecular Weight383.38 g/mol
Exact Mass383.12
IUPAC Nameethyl 4-(4-fluorophenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2ccc(F)cc2)CC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H18FNO5/c1-2-28-21(25)20-18(14-4-3-5-17(10-14)23(26)27)11-15(12-19(20)24)13-6-8-16(22)9-7-13/h3-10,12,18,20H,2,11H2,1H3
InChIKeyFKPIHMWYZYRBSX-UHFFFAOYSA-N
XLogP4.05
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-(3-chlorophenyl)-4-(4-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 10982243
ethyl (1S,6S)-4-(4-nitrophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 7411054
ethyl (1S,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 7104570
ethyl (1S,6R)-6-(3-fluorophenyl)-2-oxo-4-thiophen-3-ylcyclohex-3-ene-1-carboxylate
CID 99798552
ethyl 6-(3-methylphenyl)-2-oxo-4-(4-phenylphenyl)cyclohex-3-ene-1-carboxylate
CID 11212031
ethyl (1S,6S)-6-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 7086230
diethyl (1S,2S,3S)-4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate
CID 1308087
ethyl (1R,6R)-4-(4-fluorophenyl)-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
CID 41098733
ethyl 4-(4-bromophenyl)-6-(3-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 139245873
ethyl (1S,6R)-6-(3-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99801492
ethyl (1S,6R)-6-(3-fluorophenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate
CID 41098744
ethyl 6-(4-fluorophenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate
CID 3153501

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate (CID 5173480) is ethyl 4-(4-fluorophenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(c2ccc(F)cc2)CC1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is FKPIHMWYZYRBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO5/c1-2-28-21(25)20-18(14-4-3-5-17(10-14)23(26)27)11-15(12-19(20)24)13-6-8-16(22)9-7-13/h3-10,12,18,20H,2,11H2,1H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
ethyl 4-(4-fluorophenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 383.38 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 5173480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).