ethyl (1S,6S)-4-(4-nitrophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate

C21H19NO5 — CID 7411054

IUPACethyl (1S,6S)-4-(4-nitrophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C=C(c2ccc([N+](=O)[O-])cc2)C[C@@H]1c1ccccc1
InChIInChI=1S/C21H19NO5/c1-2-27-21(24)20-18(15-6-4-3-5-7-15)12-16(13-19(20)23)14-8-10-17(11-9-14)22(25)26/h3-11,13,18,20H,2,12H2,1H3/t18-,20+/m1/s1
InChIKeyLCNHMTWIHYLEKA-QUCCMNQESA-N
MW365.39 g/mol
LogP3.91
Rot. Bonds5

About ethyl (1S,6S)-4-(4-nitrophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate

ethyl (1S,6S)-4-(4-nitrophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate (PubChem CID 7411054) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is ethyl (1S,6S)-4-(4-nitrophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6S)-4-(4-nitrophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
PubChem CID7411054
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Nameethyl (1S,6S)-4-(4-nitrophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C=C(c2ccc([N+](=O)[O-])cc2)C[C@@H]1c1ccccc1
InChIInChI=1S/C21H19NO5/c1-2-27-21(24)20-18(15-6-4-3-5-7-15)12-16(13-19(20)23)14-8-10-17(11-9-14)22(25)26/h3-11,13,18,20H,2,12H2,1H3/t18-,20+/m1/s1
InChIKeyLCNHMTWIHYLEKA-QUCCMNQESA-N
XLogP3.91
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.91
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 4-(4-fluorophenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 5173480
ethyl (1S,6S)-4-(3,5-dimethoxyphenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 99798646
ethyl 6-(3-methylphenyl)-2-oxo-4-(4-phenylphenyl)cyclohex-3-ene-1-carboxylate
CID 11212031
ethyl (1R,6S)-6-(4-methoxyphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate;ethyl (1S,6R)-6-(4-methoxyphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate
CID 139084600
ethyl (1S,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 7104570
ethyl (1R,6R)-6-(4-chlorophenyl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 25362948
ethyl (1S,6S)-6-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 7086230
ethyl 4-(4-bromophenyl)-6-(3-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 139245873
ethyl (1S,6R)-4-(3,5-dimethoxyphenyl)-6-(3-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99798518
ethyl (1R,6R)-6-(4-methoxyphenyl)-4-(3-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99798543
ethyl 4-(4-bromophenyl)-6-[4-[5-(4-bromophenyl)-2-ethoxycarbonyl-3-oxocyclohexyl]phenyl]-2-oxocyclohex-3-ene-1-carboxylate
CID 53361109

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,6S)-4-(4-nitrophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,6S)-4-(4-nitrophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate (CID 7411054) is ethyl (1S,6S)-4-(4-nitrophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,6S)-4-(4-nitrophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,6S)-4-(4-nitrophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate is CCOC(=O)[C@@H]1C(=O)C=C(c2ccc([N+](=O)[O-])cc2)C[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (1S,6S)-4-(4-nitrophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The InChIKey is LCNHMTWIHYLEKA-QUCCMNQESA-N. The full InChI is InChI=1S/C21H19NO5/c1-2-27-21(24)20-18(15-6-4-3-5-7-15)12-16(13-19(20)23)14-8-10-17(11-9-14)22(25)26/h3-11,13,18,20H,2,12H2,1H3/t18-,20+/m1/s1.
What are the key properties of ethyl (1S,6S)-4-(4-nitrophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
ethyl (1S,6S)-4-(4-nitrophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate has a molecular weight of 365.39 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,6S)-4-(4-nitrophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7411054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).