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

C22H21NO6 — CID 4183213

IUPACethyl 4-(4-methoxyphenyl)-6-(4-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2ccc(OC)cc2)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H21NO6/c1-3-29-22(25)21-19(15-4-8-17(9-5-15)23(26)27)12-16(13-20(21)24)14-6-10-18(28-2)11-7-14/h4-11,13,19,21H,3,12H2,1-2H3
InChIKeySBRHMXYKDZSSFM-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.92
Rot. Bonds6

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

ethyl 4-(4-methoxyphenyl)-6-(4-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 4183213) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is ethyl 4-(4-methoxyphenyl)-6-(4-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methoxyphenyl)-6-(4-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID4183213
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Nameethyl 4-(4-methoxyphenyl)-6-(4-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2ccc(OC)cc2)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H21NO6/c1-3-29-22(25)21-19(15-4-8-17(9-5-15)23(26)27)12-16(13-20(21)24)14-6-10-18(28-2)11-7-14/h4-11,13,19,21H,3,12H2,1-2H3
InChIKeySBRHMXYKDZSSFM-UHFFFAOYSA-N
XLogP3.92
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methoxyphenyl)-6-(4-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-(4-methoxyphenyl)-6-(4-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate (CID 4183213) is ethyl 4-(4-methoxyphenyl)-6-(4-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-methoxyphenyl)-6-(4-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-(4-methoxyphenyl)-6-(4-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(c2ccc(OC)cc2)CC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 4-(4-methoxyphenyl)-6-(4-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is SBRHMXYKDZSSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6/c1-3-29-22(25)21-19(15-4-8-17(9-5-15)23(26)27)12-16(13-20(21)24)14-6-10-18(28-2)11-7-14/h4-11,13,19,21H,3,12H2,1-2H3.
What are the key properties of ethyl 4-(4-methoxyphenyl)-6-(4-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
ethyl 4-(4-methoxyphenyl)-6-(4-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 395.41 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methoxyphenyl)-6-(4-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 4183213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).