(2E,6E)-2-benzylidene-6-[[4-(dimethylamino)phenyl]methylidene]cyclohexan-1-one

C22H23NO — CID 2313555

IUPAC(2E,6E)-2-benzylidene-6-[[4-(dimethylamino)phenyl]methylidene]cyclohexan-1-one
SMILESCN(C)c1ccc(/C=C2\CCC/C(=C\c3ccccc3)C2=O)cc1
InChIInChI=1S/C22H23NO/c1-23(2)21-13-11-18(12-14-21)16-20-10-6-9-19(22(20)24)15-17-7-4-3-5-8-17/h3-5,7-8,11-16H,6,9-10H2,1-2H3/b19-15+,20-16+
InChIKeyCFJKPSPNYKZMNU-MXWIWYRXSA-N
MW317.43 g/mol
LogP4.97
Rot. Bonds3

About (2E,6E)-2-benzylidene-6-[[4-(dimethylamino)phenyl]methylidene]cyclohexan-1-one

(2E,6E)-2-benzylidene-6-[[4-(dimethylamino)phenyl]methylidene]cyclohexan-1-one (PubChem CID 2313555) has the molecular formula C22H23NO and a molecular weight of 317.43 g/mol. Its IUPAC name is (2E,6E)-2-benzylidene-6-[[4-(dimethylamino)phenyl]methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2-benzylidene-6-[[4-(dimethylamino)phenyl]methylidene]cyclohexan-1-one
PubChem CID2313555
Molecular FormulaC22H23NO
Molecular Weight317.43 g/mol
Exact Mass317.18
IUPAC Name(2E,6E)-2-benzylidene-6-[[4-(dimethylamino)phenyl]methylidene]cyclohexan-1-one
SMILESCN(C)c1ccc(/C=C2\CCC/C(=C\c3ccccc3)C2=O)cc1
InChIInChI=1S/C22H23NO/c1-23(2)21-13-11-18(12-14-21)16-20-10-6-9-19(22(20)24)15-17-7-4-3-5-8-17/h3-5,7-8,11-16H,6,9-10H2,1-2H3/b19-15+,20-16+
InChIKeyCFJKPSPNYKZMNU-MXWIWYRXSA-N
XLogP4.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(6E)-2,6-dibenzylidenecyclohexan-1-one
CID 1240877
2-[[4-(dimethylamino)phenyl]methylidene]-6-(thiophen-2-ylmethylidene)cyclohexan-1-one
CID 3808078
(2E,8E)-2,8-dibenzylidenecyclooctan-1-one
CID 6439695
(2Z,5Z)-2-[[4-(diethylamino)phenyl]methylidene]-5-[[4-(dimethylamino)phenyl]methylidene]cyclopentan-1-one
CID 20653368
[(2E,6E)-2,6-bis[[4-(dimethylamino)phenyl]methylidene]cyclohexylidene]-methyl-phenylazanium
CID 44669203
2,6-bis[[4-(diethylamino)phenyl]methylidene]cyclohexan-1-one
CID 3385046
1-benzyl-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one
CID 54125661
(6E)-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one
CID 6991055
(3Z,5Z)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1,1-dimethylpiperidin-1-ium-4-one iodide
CID 45281164
(2E,6Z)-2-[(4-methoxyphenyl)methylidene]-6-[(4-phenylphenyl)methylidene]cyclohexan-1-one
CID 2313566
2-benzylidene-6-[(5-methylfuran-2-yl)methylidene]cyclohexan-1-one
CID 71405402
4-[(E)-3,4-dihydro-2H-phenazin-1-ylidenemethyl]-N,N-dimethylaniline
CID 58659824

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2-benzylidene-6-[[4-(dimethylamino)phenyl]methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-2-benzylidene-6-[[4-(dimethylamino)phenyl]methylidene]cyclohexan-1-one (CID 2313555) is (2E,6E)-2-benzylidene-6-[[4-(dimethylamino)phenyl]methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2-benzylidene-6-[[4-(dimethylamino)phenyl]methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2-benzylidene-6-[[4-(dimethylamino)phenyl]methylidene]cyclohexan-1-one is CN(C)c1ccc(/C=C2\CCC/C(=C\c3ccccc3)C2=O)cc1.
What is the InChIKey of (2E,6E)-2-benzylidene-6-[[4-(dimethylamino)phenyl]methylidene]cyclohexan-1-one?
The InChIKey is CFJKPSPNYKZMNU-MXWIWYRXSA-N. The full InChI is InChI=1S/C22H23NO/c1-23(2)21-13-11-18(12-14-21)16-20-10-6-9-19(22(20)24)15-17-7-4-3-5-8-17/h3-5,7-8,11-16H,6,9-10H2,1-2H3/b19-15+,20-16+.
What are the key properties of (2E,6E)-2-benzylidene-6-[[4-(dimethylamino)phenyl]methylidene]cyclohexan-1-one?
(2E,6E)-2-benzylidene-6-[[4-(dimethylamino)phenyl]methylidene]cyclohexan-1-one has a molecular weight of 317.43 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2-benzylidene-6-[[4-(dimethylamino)phenyl]methylidene]cyclohexan-1-one is sourced from PubChem (CID 2313555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).