ethyl 6-(3-nitrophenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate

C21H19NO5 — CID 4615952

IUPACethyl 6-(3-nitrophenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2ccccc2)CC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H19NO5/c1-2-27-21(24)20-18(15-9-6-10-17(11-15)22(25)26)12-16(13-19(20)23)14-7-4-3-5-8-14/h3-11,13,18,20H,2,12H2,1H3
InChIKeyPWWDVVWRWFYOHM-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.91
Rot. Bonds5

About ethyl 6-(3-nitrophenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate

ethyl 6-(3-nitrophenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate (PubChem CID 4615952) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is ethyl 6-(3-nitrophenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-(3-nitrophenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate
PubChem CID4615952
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Nameethyl 6-(3-nitrophenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2ccccc2)CC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H19NO5/c1-2-27-21(24)20-18(15-9-6-10-17(11-15)22(25)26)12-16(13-19(20)23)14-7-4-3-5-8-14/h3-11,13,18,20H,2,12H2,1H3
InChIKeyPWWDVVWRWFYOHM-UHFFFAOYSA-N
XLogP3.91
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.91
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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Related Compounds

Benzenepropanoic acid, 4-nitro-beta-oxo-, ethyl ester
CID 13281
Diethyl 4-methyl-2-(3-nitrophenyl)-6-oxo-4-cyclohexene-1,3-dicarboxylate
CID 620750
Ethyl 4-(4-methylphenyl)-6-(4-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 4570694
ethyl 7-nitro-3-oxo-4H-naphthalene-2-carboxylate
CID 44347723
Ethyl 3-nitro-beta-oxobenzenepropanoate
CID 104078
Diethyl 2-(2-nitrobenzyl)malonate
CID 309274
3,3,6,6-tetramethyl-9-(3-nitrophenyl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
CID 330814
4-(4-Nitro-phenyl)-2-oxo-6-phenyl-cyclohex-3-enecarboxylic acid ethyl ester
CID 2878699
Dimethyl 2-benzoyl-2-ethyl-3-(3-nitrophenyl)cyclopropane-1,1-dicarboxylate
CID 2894284
Ethyl 4-(4-methylphenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 5095143
Diethyl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyran-3,5-dicarboxylate
CID 10407106
3-Ethoxy-5,5-dimethyl-6-(4-nitro-benzyl)-cyclohex-2-enone
CID 44295653

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3-nitrophenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 6-(3-nitrophenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate (CID 4615952) is ethyl 6-(3-nitrophenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 6-(3-nitrophenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 6-(3-nitrophenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(c2ccccc2)CC1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 6-(3-nitrophenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate?
The InChIKey is PWWDVVWRWFYOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c1-2-27-21(24)20-18(15-9-6-10-17(11-15)22(25)26)12-16(13-19(20)23)14-7-4-3-5-8-14/h3-11,13,18,20H,2,12H2,1H3.
What are the key properties of ethyl 6-(3-nitrophenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate?
ethyl 6-(3-nitrophenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate has a molecular weight of 365.39 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3-nitrophenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 4615952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).