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

C22H21NO6 — CID 73350900

IUPACethyl 6-(4-methoxyphenyl)-4-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2cccc([N+](=O)[O-])c2)CC1c1ccc(OC)cc1
InChIInChI=1S/C22H21NO6/c1-3-29-22(25)21-19(14-7-9-18(28-2)10-8-14)12-16(13-20(21)24)15-5-4-6-17(11-15)23(26)27/h4-11,13,19,21H,3,12H2,1-2H3
InChIKeyBQCLUZGGYPGCQT-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.92
Rot. Bonds6

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

ethyl 6-(4-methoxyphenyl)-4-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 73350900) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is ethyl 6-(4-methoxyphenyl)-4-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-methoxyphenyl)-4-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID73350900
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Nameethyl 6-(4-methoxyphenyl)-4-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2cccc([N+](=O)[O-])c2)CC1c1ccc(OC)cc1
InChIInChI=1S/C22H21NO6/c1-3-29-22(25)21-19(14-7-9-18(28-2)10-8-14)12-16(13-20(21)24)15-5-4-6-17(11-15)23(26)27/h4-11,13,19,21H,3,12H2,1-2H3
InChIKeyBQCLUZGGYPGCQT-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 6-(4-methoxyphenyl)-4-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 6-(4-methoxyphenyl)-4-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate (CID 73350900) is ethyl 6-(4-methoxyphenyl)-4-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 6-(4-methoxyphenyl)-4-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 6-(4-methoxyphenyl)-4-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(c2cccc([N+](=O)[O-])c2)CC1c1ccc(OC)cc1.
What is the InChIKey of ethyl 6-(4-methoxyphenyl)-4-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is BQCLUZGGYPGCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6/c1-3-29-22(25)21-19(14-7-9-18(28-2)10-8-14)12-16(13-20(21)24)15-5-4-6-17(11-15)23(26)27/h4-11,13,19,21H,3,12H2,1-2H3.
What are the key properties of ethyl 6-(4-methoxyphenyl)-4-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
ethyl 6-(4-methoxyphenyl)-4-(3-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 6-(4-methoxyphenyl)-4-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 73350900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).