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

C22H21NO5 — CID 4570694

IUPACethyl 4-(4-methylphenyl)-6-(4-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2ccc(C)cc2)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H21NO5/c1-3-28-22(25)21-19(16-8-10-18(11-9-16)23(26)27)12-17(13-20(21)24)15-6-4-14(2)5-7-15/h4-11,13,19,21H,3,12H2,1-2H3
InChIKeyGEMSDVYZWVGUAM-UHFFFAOYSA-N
MW379.41 g/mol
LogP4.22
Rot. Bonds5

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

ethyl 4-(4-methylphenyl)-6-(4-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 4570694) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is ethyl 4-(4-methylphenyl)-6-(4-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methylphenyl)-6-(4-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID4570694
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Nameethyl 4-(4-methylphenyl)-6-(4-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2ccc(C)cc2)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H21NO5/c1-3-28-22(25)21-19(16-8-10-18(11-9-16)23(26)27)12-17(13-20(21)24)15-6-4-14(2)5-7-15/h4-11,13,19,21H,3,12H2,1-2H3
InChIKeyGEMSDVYZWVGUAM-UHFFFAOYSA-N
XLogP4.22
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 54.22
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylphenyl)-6-(4-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-(4-methylphenyl)-6-(4-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate (CID 4570694) is ethyl 4-(4-methylphenyl)-6-(4-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-methylphenyl)-6-(4-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-(4-methylphenyl)-6-(4-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(c2ccc(C)cc2)CC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 4-(4-methylphenyl)-6-(4-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is GEMSDVYZWVGUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c1-3-28-22(25)21-19(16-8-10-18(11-9-16)23(26)27)12-17(13-20(21)24)15-6-4-14(2)5-7-15/h4-11,13,19,21H,3,12H2,1-2H3.
What are the key properties of ethyl 4-(4-methylphenyl)-6-(4-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
ethyl 4-(4-methylphenyl)-6-(4-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 379.41 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylphenyl)-6-(4-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 4570694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).