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

C23H23NO7 — CID 118721359

IUPACethyl 4-(2,4-dimethoxyphenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2ccc(OC)cc2OC)CC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H23NO7/c1-4-31-23(26)22-19(14-6-5-7-16(10-14)24(27)28)11-15(12-20(22)25)18-9-8-17(29-2)13-21(18)30-3/h5-10,12-13,19,22H,4,11H2,1-3H3
InChIKeyJNGSSVOWROUEJO-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.93
Rot. Bonds7

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

ethyl 4-(2,4-dimethoxyphenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 118721359) has the molecular formula C23H23NO7 and a molecular weight of 425.44 g/mol. Its IUPAC name is ethyl 4-(2,4-dimethoxyphenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,4-dimethoxyphenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID118721359
Molecular FormulaC23H23NO7
Molecular Weight425.44 g/mol
Exact Mass425.15
IUPAC Nameethyl 4-(2,4-dimethoxyphenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2ccc(OC)cc2OC)CC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H23NO7/c1-4-31-23(26)22-19(14-6-5-7-16(10-14)24(27)28)11-15(12-20(22)25)18-9-8-17(29-2)13-21(18)30-3/h5-10,12-13,19,22H,4,11H2,1-3H3
InChIKeyJNGSSVOWROUEJO-UHFFFAOYSA-N
XLogP3.93
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2,4-dimethoxyphenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-(2,4-dimethoxyphenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate (CID 118721359) is ethyl 4-(2,4-dimethoxyphenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-(2,4-dimethoxyphenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-(2,4-dimethoxyphenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(c2ccc(OC)cc2OC)CC1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-(2,4-dimethoxyphenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is JNGSSVOWROUEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO7/c1-4-31-23(26)22-19(14-6-5-7-16(10-14)24(27)28)11-15(12-20(22)25)18-9-8-17(29-2)13-21(18)30-3/h5-10,12-13,19,22H,4,11H2,1-3H3.
What are the key properties of ethyl 4-(2,4-dimethoxyphenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
ethyl 4-(2,4-dimethoxyphenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 425.44 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,4-dimethoxyphenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 118721359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).