(2E,6E)-2-[(3,5-dimethoxyphenyl)methylidene]-6-[[4-(dimethylamino)phenyl]methylidene]cyclohexan-1-one

C24H27NO3 — CID 71508692

IUPAC(2E,6E)-2-[(3,5-dimethoxyphenyl)methylidene]-6-[[4-(dimethylamino)phenyl]methylidene]cyclohexan-1-one
SMILESCOc1cc(/C=C2\CCC/C(=C\c3ccc(N(C)C)cc3)C2=O)cc(OC)c1
InChIInChI=1S/C24H27NO3/c1-25(2)21-10-8-17(9-11-21)12-19-6-5-7-20(24(19)26)13-18-14-22(27-3)16-23(15-18)28-4/h8-16H,5-7H2,1-4H3/b19-12+,20-13+
InChIKeyMTWBBTPEPAYVAA-KVOOEGMKSA-N
MW377.48 g/mol
LogP4.99
Rot. Bonds5

About (2E,6E)-2-[(3,5-dimethoxyphenyl)methylidene]-6-[[4-(dimethylamino)phenyl]methylidene]cyclohexan-1-one

(2E,6E)-2-[(3,5-dimethoxyphenyl)methylidene]-6-[[4-(dimethylamino)phenyl]methylidene]cyclohexan-1-one (PubChem CID 71508692) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is (2E,6E)-2-[(3,5-dimethoxyphenyl)methylidene]-6-[[4-(dimethylamino)phenyl]methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2-[(3,5-dimethoxyphenyl)methylidene]-6-[[4-(dimethylamino)phenyl]methylidene]cyclohexan-1-one
PubChem CID71508692
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name(2E,6E)-2-[(3,5-dimethoxyphenyl)methylidene]-6-[[4-(dimethylamino)phenyl]methylidene]cyclohexan-1-one
SMILESCOc1cc(/C=C2\CCC/C(=C\c3ccc(N(C)C)cc3)C2=O)cc(OC)c1
InChIInChI=1S/C24H27NO3/c1-25(2)21-10-8-17(9-11-21)12-19-6-5-7-20(24(19)26)13-18-14-22(27-3)16-23(15-18)28-4/h8-16H,5-7H2,1-4H3/b19-12+,20-13+
InChIKeyMTWBBTPEPAYVAA-KVOOEGMKSA-N
XLogP4.99
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2-[(3,5-dimethoxyphenyl)methylidene]-6-[[4-(dimethylamino)phenyl]methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-2-[(3,5-dimethoxyphenyl)methylidene]-6-[[4-(dimethylamino)phenyl]methylidene]cyclohexan-1-one (CID 71508692) is (2E,6E)-2-[(3,5-dimethoxyphenyl)methylidene]-6-[[4-(dimethylamino)phenyl]methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2-[(3,5-dimethoxyphenyl)methylidene]-6-[[4-(dimethylamino)phenyl]methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2-[(3,5-dimethoxyphenyl)methylidene]-6-[[4-(dimethylamino)phenyl]methylidene]cyclohexan-1-one is COc1cc(/C=C2\CCC/C(=C\c3ccc(N(C)C)cc3)C2=O)cc(OC)c1.
What is the InChIKey of (2E,6E)-2-[(3,5-dimethoxyphenyl)methylidene]-6-[[4-(dimethylamino)phenyl]methylidene]cyclohexan-1-one?
The InChIKey is MTWBBTPEPAYVAA-KVOOEGMKSA-N. The full InChI is InChI=1S/C24H27NO3/c1-25(2)21-10-8-17(9-11-21)12-19-6-5-7-20(24(19)26)13-18-14-22(27-3)16-23(15-18)28-4/h8-16H,5-7H2,1-4H3/b19-12+,20-13+.
What are the key properties of (2E,6E)-2-[(3,5-dimethoxyphenyl)methylidene]-6-[[4-(dimethylamino)phenyl]methylidene]cyclohexan-1-one?
(2E,6E)-2-[(3,5-dimethoxyphenyl)methylidene]-6-[[4-(dimethylamino)phenyl]methylidene]cyclohexan-1-one has a molecular weight of 377.48 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2-[(3,5-dimethoxyphenyl)methylidene]-6-[[4-(dimethylamino)phenyl]methylidene]cyclohexan-1-one is sourced from PubChem (CID 71508692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).