ethyl 3,5-bis[(4-nitrophenyl)methylidene]-4-oxocyclohexane-1-carboxylate

C23H20N2O7 — CID 75946127

IUPACethyl 3,5-bis[(4-nitrophenyl)methylidene]-4-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CC(=Cc2ccc([N+](=O)[O-])cc2)C(=O)C(=Cc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C23H20N2O7/c1-2-32-23(27)19-13-17(11-15-3-7-20(8-4-15)24(28)29)22(26)18(14-19)12-16-5-9-21(10-6-16)25(30)31/h3-12,19H,2,13-14H2,1H3
InChIKeyOTVIWKDZSAWVIQ-UHFFFAOYSA-N
MW436.42 g/mol
LogP4.51
Rot. Bonds6

About ethyl 3,5-bis[(4-nitrophenyl)methylidene]-4-oxocyclohexane-1-carboxylate

ethyl 3,5-bis[(4-nitrophenyl)methylidene]-4-oxocyclohexane-1-carboxylate (PubChem CID 75946127) has the molecular formula C23H20N2O7 and a molecular weight of 436.42 g/mol. Its IUPAC name is ethyl 3,5-bis[(4-nitrophenyl)methylidene]-4-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-bis[(4-nitrophenyl)methylidene]-4-oxocyclohexane-1-carboxylate
PubChem CID75946127
Molecular FormulaC23H20N2O7
Molecular Weight436.42 g/mol
Exact Mass436.13
IUPAC Nameethyl 3,5-bis[(4-nitrophenyl)methylidene]-4-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CC(=Cc2ccc([N+](=O)[O-])cc2)C(=O)C(=Cc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C23H20N2O7/c1-2-32-23(27)19-13-17(11-15-3-7-20(8-4-15)24(28)29)22(26)18(14-19)12-16-5-9-21(10-6-16)25(30)31/h3-12,19H,2,13-14H2,1H3
InChIKeyOTVIWKDZSAWVIQ-UHFFFAOYSA-N
XLogP4.51
TPSA129.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 3-[(3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate
CID 51134281
ethyl (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidine-1-carboxylate
CID 24829077
1-acetyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one
CID 123323719
(3E,5E)-1-acetyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one
CID 129085544
ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate
CID 71421178
(3E,7E)-3,7-bis[(4-nitrophenyl)methylidene]cycloheptane-1,2-dione
CID 6176725
(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-propylpiperidin-1-ium-4-one
CID 2256017
ethyl 3-[(3Z,5E)-3,5-bis[(3-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate
CID 51134280
3,5-bis[(4-nitrophenyl)methylidene]-1-propan-2-ylpiperidin-4-one
CID 3625549
ethyl (2E)-2-[(4-nitrophenyl)methylidene]butanoate
CID 134855129
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
ethyl 1-[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate
CID 7132262

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-bis[(4-nitrophenyl)methylidene]-4-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 3,5-bis[(4-nitrophenyl)methylidene]-4-oxocyclohexane-1-carboxylate (CID 75946127) is ethyl 3,5-bis[(4-nitrophenyl)methylidene]-4-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3,5-bis[(4-nitrophenyl)methylidene]-4-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3,5-bis[(4-nitrophenyl)methylidene]-4-oxocyclohexane-1-carboxylate is CCOC(=O)C1CC(=Cc2ccc([N+](=O)[O-])cc2)C(=O)C(=Cc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of ethyl 3,5-bis[(4-nitrophenyl)methylidene]-4-oxocyclohexane-1-carboxylate?
The InChIKey is OTVIWKDZSAWVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O7/c1-2-32-23(27)19-13-17(11-15-3-7-20(8-4-15)24(28)29)22(26)18(14-19)12-16-5-9-21(10-6-16)25(30)31/h3-12,19H,2,13-14H2,1H3.
What are the key properties of ethyl 3,5-bis[(4-nitrophenyl)methylidene]-4-oxocyclohexane-1-carboxylate?
ethyl 3,5-bis[(4-nitrophenyl)methylidene]-4-oxocyclohexane-1-carboxylate has a molecular weight of 436.42 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-bis[(4-nitrophenyl)methylidene]-4-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 75946127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).