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

C21H19NO6 — CID 118721360

IUPACethyl 4-(4-hydroxyphenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2ccc(O)cc2)CC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H19NO6/c1-2-28-21(25)20-18(14-4-3-5-16(10-14)22(26)27)11-15(12-19(20)24)13-6-8-17(23)9-7-13/h3-10,12,18,20,23H,2,11H2,1H3
InChIKeyINMMEWOAFSOOMT-UHFFFAOYSA-N
MW381.38 g/mol
LogP3.62
Rot. Bonds5

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

ethyl 4-(4-hydroxyphenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 118721360) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is ethyl 4-(4-hydroxyphenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-hydroxyphenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID118721360
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Nameethyl 4-(4-hydroxyphenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2ccc(O)cc2)CC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H19NO6/c1-2-28-21(25)20-18(14-4-3-5-16(10-14)22(26)27)11-15(12-19(20)24)13-6-8-17(23)9-7-13/h3-10,12,18,20,23H,2,11H2,1H3
InChIKeyINMMEWOAFSOOMT-UHFFFAOYSA-N
XLogP3.62
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 53.62
H-Bond Donors ≤ 51
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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Related Compounds

Ethyl 2-[(4-hydroxy-2-oxo-2H-chromen-3-yl)(3-nitrophenyl)methyl]-3-oxobutanoate
CID 54681907
Ethyl 4-(4-methoxyphenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 4345183
Ethyl 6-(3-nitrophenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate
CID 4615952
Ethyl 4-(2,4-dimethoxyphenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 118721359
6-(4-hydroxyphenyl)-4-(3-nitrophenyl)-4,5-dihydro-3aH-2,1-benzoxazol-3-one
CID 137169175
Ethyl 4-(3,4-dimethoxyphenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 4124693
Ethyl 4-(4-methoxyphenyl)-6-(4-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 4183213
4-Hydroxy-3-nitrophenacetyl caproic acid
CID 67857098
[3-[4-Ethoxycarbonyl-5-(4-methoxyphenyl)-3-oxo-cyclohexen-1-yl]phenyl]azinic acid
CID 73350900
Ethyl 3-(4-hydroxy-3-nitrophenyl)propanoate
CID 2774199
4-hydroxy-3-[(E)-1-(4-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enyl]-6-methylpyran-2-one
CID 54711494
Methyl 2-[(4-hydroxyphenyl)methyl]-3-(4-nitrophenyl)-3-oxopropanoate
CID 44514245

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-hydroxyphenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-(4-hydroxyphenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate (CID 118721360) is ethyl 4-(4-hydroxyphenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-hydroxyphenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-(4-hydroxyphenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(c2ccc(O)cc2)CC1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-(4-hydroxyphenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is INMMEWOAFSOOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6/c1-2-28-21(25)20-18(14-4-3-5-16(10-14)22(26)27)11-15(12-19(20)24)13-6-8-17(23)9-7-13/h3-10,12,18,20,23H,2,11H2,1H3.
What are the key properties of ethyl 4-(4-hydroxyphenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
ethyl 4-(4-hydroxyphenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 381.38 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-hydroxyphenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 118721360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).