ethyl (3Z,5E)-4-oxo-3,5-bis(pyridin-3-ylmethylidene)cyclohexane-1-carboxylate

C21H20N2O3 — CID 52882982

IUPACethyl (3Z,5E)-4-oxo-3,5-bis(pyridin-3-ylmethylidene)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1C/C(=C/c2cccnc2)C(=O)/C(=C/c2cccnc2)C1
InChIInChI=1S/C21H20N2O3/c1-2-26-21(25)19-11-17(9-15-5-3-7-22-13-15)20(24)18(12-19)10-16-6-4-8-23-14-16/h3-10,13-14,19H,2,11-12H2,1H3/b17-9-,18-10+
InChIKeySNZQDTKYMUWVRI-BUOZRGFLSA-N
MW348.40 g/mol
LogP3.49
Rot. Bonds4

About ethyl (3Z,5E)-4-oxo-3,5-bis(pyridin-3-ylmethylidene)cyclohexane-1-carboxylate

ethyl (3Z,5E)-4-oxo-3,5-bis(pyridin-3-ylmethylidene)cyclohexane-1-carboxylate (PubChem CID 52882982) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is ethyl (3Z,5E)-4-oxo-3,5-bis(pyridin-3-ylmethylidene)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (3Z,5E)-4-oxo-3,5-bis(pyridin-3-ylmethylidene)cyclohexane-1-carboxylate
PubChem CID52882982
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Nameethyl (3Z,5E)-4-oxo-3,5-bis(pyridin-3-ylmethylidene)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1C/C(=C/c2cccnc2)C(=O)/C(=C/c2cccnc2)C1
InChIInChI=1S/C21H20N2O3/c1-2-26-21(25)19-11-17(9-15-5-3-7-22-13-15)20(24)18(12-19)10-16-6-4-8-23-14-16/h3-10,13-14,19H,2,11-12H2,1H3/b17-9-,18-10+
InChIKeySNZQDTKYMUWVRI-BUOZRGFLSA-N
XLogP3.49
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3,5-bis[(4-nitrophenyl)methylidene]-4-oxocyclohexane-1-carboxylate
CID 75946127
4-ethyl-2-(pyridin-1-ium-3-ylmethylidene)-6-(pyridin-3-ylmethylidene)cyclohexan-1-one
CID 4225602
(3E,5E)-1-methyl-3,5-bis(pyridin-3-ylmethylidene)piperidin-4-one
CID 2265242
lithium;ethyl 3,4-dimethylcyclopent-3-ene-1-carboxylate;chloride
CID 139342927
ethyl 1-[(pyridine-3-carbonylamino)methyl]piperidine-4-carboxylate
CID 3148499
(3E)-1-ethyl-3-(pyridin-3-ylmethylidene)piperidin-4-one
CID 110540698
ethyl 1-(pyridine-3-carbonyl)piperidine-4-carboxylate
CID 2303084
ethyl 2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate
CID 122402974
ethyl (5Z)-4-hydroxy-2-methyl-5-(pyridin-3-ylmethylidene)pyrrole-3-carboxylate
CID 135498075
ethyl N-[(Z)-pyridin-3-ylmethylideneamino]carbamate
CID 5407780
ethyl 2-[4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1401626
ethyl propanoate;pyridin-3-amine;dihydrochloride
CID 174751108

Frequently Asked Questions

What is the IUPAC name of ethyl (3Z,5E)-4-oxo-3,5-bis(pyridin-3-ylmethylidene)cyclohexane-1-carboxylate?
The IUPAC name of ethyl (3Z,5E)-4-oxo-3,5-bis(pyridin-3-ylmethylidene)cyclohexane-1-carboxylate (CID 52882982) is ethyl (3Z,5E)-4-oxo-3,5-bis(pyridin-3-ylmethylidene)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (3Z,5E)-4-oxo-3,5-bis(pyridin-3-ylmethylidene)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl (3Z,5E)-4-oxo-3,5-bis(pyridin-3-ylmethylidene)cyclohexane-1-carboxylate is CCOC(=O)C1C/C(=C/c2cccnc2)C(=O)/C(=C/c2cccnc2)C1.
What is the InChIKey of ethyl (3Z,5E)-4-oxo-3,5-bis(pyridin-3-ylmethylidene)cyclohexane-1-carboxylate?
The InChIKey is SNZQDTKYMUWVRI-BUOZRGFLSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-2-26-21(25)19-11-17(9-15-5-3-7-22-13-15)20(24)18(12-19)10-16-6-4-8-23-14-16/h3-10,13-14,19H,2,11-12H2,1H3/b17-9-,18-10+.
What are the key properties of ethyl (3Z,5E)-4-oxo-3,5-bis(pyridin-3-ylmethylidene)cyclohexane-1-carboxylate?
ethyl (3Z,5E)-4-oxo-3,5-bis(pyridin-3-ylmethylidene)cyclohexane-1-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z,5E)-4-oxo-3,5-bis(pyridin-3-ylmethylidene)cyclohexane-1-carboxylate is sourced from PubChem (CID 52882982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).