(2E,6Z)-2,6-bis[[3-(diethylamino)phenyl]methylidene]cyclohexan-1-one

C28H36N2O — CID 22824360

IUPAC(2E,6Z)-2,6-bis[[3-(diethylamino)phenyl]methylidene]cyclohexan-1-one
SMILESCCN(CC)c1cccc(/C=C2/CCC/C(=C\c3cccc(N(CC)CC)c3)C2=O)c1
InChIInChI=1S/C28H36N2O/c1-5-29(6-2)26-16-9-12-22(20-26)18-24-14-11-15-25(28(24)31)19-23-13-10-17-27(21-23)30(7-3)8-4/h9-10,12-13,16-21H,5-8,11,14-15H2,1-4H3/b24-18-,25-19+
InChIKeyNDIJQDFXEYCREV-ZFQRDYFNSA-N
MW416.61 g/mol
LogP6.60
Rot. Bonds8

About (2E,6Z)-2,6-bis[[3-(diethylamino)phenyl]methylidene]cyclohexan-1-one

(2E,6Z)-2,6-bis[[3-(diethylamino)phenyl]methylidene]cyclohexan-1-one (PubChem CID 22824360) has the molecular formula C28H36N2O and a molecular weight of 416.61 g/mol. Its IUPAC name is (2E,6Z)-2,6-bis[[3-(diethylamino)phenyl]methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6Z)-2,6-bis[[3-(diethylamino)phenyl]methylidene]cyclohexan-1-one
PubChem CID22824360
Molecular FormulaC28H36N2O
Molecular Weight416.61 g/mol
Exact Mass416.28
IUPAC Name(2E,6Z)-2,6-bis[[3-(diethylamino)phenyl]methylidene]cyclohexan-1-one
SMILESCCN(CC)c1cccc(/C=C2/CCC/C(=C\c3cccc(N(CC)CC)c3)C2=O)c1
InChIInChI=1S/C28H36N2O/c1-5-29(6-2)26-16-9-12-22(20-26)18-24-14-11-15-25(28(24)31)19-23-13-10-17-27(21-23)30(7-3)8-4/h9-10,12-13,16-21H,5-8,11,14-15H2,1-4H3/b24-18-,25-19+
InChIKeyNDIJQDFXEYCREV-ZFQRDYFNSA-N
XLogP6.60
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 56.60
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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Frequently Asked Questions

What is the IUPAC name of (2E,6Z)-2,6-bis[[3-(diethylamino)phenyl]methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6Z)-2,6-bis[[3-(diethylamino)phenyl]methylidene]cyclohexan-1-one (CID 22824360) is (2E,6Z)-2,6-bis[[3-(diethylamino)phenyl]methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6Z)-2,6-bis[[3-(diethylamino)phenyl]methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6Z)-2,6-bis[[3-(diethylamino)phenyl]methylidene]cyclohexan-1-one is CCN(CC)c1cccc(/C=C2/CCC/C(=C\c3cccc(N(CC)CC)c3)C2=O)c1.
What is the InChIKey of (2E,6Z)-2,6-bis[[3-(diethylamino)phenyl]methylidene]cyclohexan-1-one?
The InChIKey is NDIJQDFXEYCREV-ZFQRDYFNSA-N. The full InChI is InChI=1S/C28H36N2O/c1-5-29(6-2)26-16-9-12-22(20-26)18-24-14-11-15-25(28(24)31)19-23-13-10-17-27(21-23)30(7-3)8-4/h9-10,12-13,16-21H,5-8,11,14-15H2,1-4H3/b24-18-,25-19+.
What are the key properties of (2E,6Z)-2,6-bis[[3-(diethylamino)phenyl]methylidene]cyclohexan-1-one?
(2E,6Z)-2,6-bis[[3-(diethylamino)phenyl]methylidene]cyclohexan-1-one has a molecular weight of 416.61 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6Z)-2,6-bis[[3-(diethylamino)phenyl]methylidene]cyclohexan-1-one is sourced from PubChem (CID 22824360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).