(2E,6E)-4-ethyl-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one

C20H20N2O — CID 2175947

IUPAC(2E,6E)-4-ethyl-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one
SMILESCCC1C/C(=C\c2cccnc2)C(=O)/C(=C/c2cccnc2)C1
InChIInChI=1S/C20H20N2O/c1-2-15-9-18(11-16-5-3-7-21-13-16)20(23)19(10-15)12-17-6-4-8-22-14-17/h3-8,11-15H,2,9-10H2,1H3/b18-11+,19-12+
InChIKeyMMBSCBVEHMETSA-GDAWTGGTSA-N
MW304.39 g/mol
LogP4.33
Rot. Bonds3

About (2E,6E)-4-ethyl-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one

(2E,6E)-4-ethyl-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one (PubChem CID 2175947) has the molecular formula C20H20N2O and a molecular weight of 304.39 g/mol. Its IUPAC name is (2E,6E)-4-ethyl-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-4-ethyl-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one
PubChem CID2175947
Molecular FormulaC20H20N2O
Molecular Weight304.39 g/mol
Exact Mass304.16
IUPAC Name(2E,6E)-4-ethyl-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one
SMILESCCC1C/C(=C\c2cccnc2)C(=O)/C(=C/c2cccnc2)C1
InChIInChI=1S/C20H20N2O/c1-2-15-9-18(11-16-5-3-7-21-13-16)20(23)19(10-15)12-17-6-4-8-22-14-17/h3-8,11-15H,2,9-10H2,1H3/b18-11+,19-12+
InChIKeyMMBSCBVEHMETSA-GDAWTGGTSA-N
XLogP4.33
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Metyrapone
CID 4174
Daporinad
CID 6914657
4-Benzoylpyridine
CID 26731
17-(3-Pyridinyl)androsta-4,16-dien-3-one
CID 196941
Phenyl-3-pyridinylmethanone
CID 21540
2-Benzoylpyridine
CID 7038
(4-Fluorophenyl)(pyridin-4-yl)methanone
CID 7023019
Ethanedione, di-3-pyridinyl-
CID 260384
(2E,6E)-2,6-bis(pyridin-4-ylmethylene)cyclohexanone
CID 6018993
Ro 23-7637
CID 129491
1-(4-Pyridinyl)-1-propanone
CID 74343
1-(Pyridin-3-yl)butan-1-one
CID 459502

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-4-ethyl-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one?
The IUPAC name of (2E,6E)-4-ethyl-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one (CID 2175947) is (2E,6E)-4-ethyl-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-4-ethyl-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one?
The canonical SMILES for (2E,6E)-4-ethyl-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one is CCC1C/C(=C\c2cccnc2)C(=O)/C(=C/c2cccnc2)C1.
What is the InChIKey of (2E,6E)-4-ethyl-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one?
The InChIKey is MMBSCBVEHMETSA-GDAWTGGTSA-N. The full InChI is InChI=1S/C20H20N2O/c1-2-15-9-18(11-16-5-3-7-21-13-16)20(23)19(10-15)12-17-6-4-8-22-14-17/h3-8,11-15H,2,9-10H2,1H3/b18-11+,19-12+.
What are the key properties of (2E,6E)-4-ethyl-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one?
(2E,6E)-4-ethyl-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one has a molecular weight of 304.39 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-4-ethyl-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one is sourced from PubChem (CID 2175947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).