(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-1-(2,3,4-trimethoxyphenyl)butan-1-one

C22H27NO4 — CID 14256099

IUPAC(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-1-(2,3,4-trimethoxyphenyl)butan-1-one
SMILESCC/C(=C\c1ccc(N(C)C)cc1)C(=O)c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C22H27NO4/c1-7-16(14-15-8-10-17(11-9-15)23(2)3)20(24)18-12-13-19(25-4)22(27-6)21(18)26-5/h8-14H,7H2,1-6H3/b16-14+
InChIKeyWVJLBYOUOKDHIE-JQIJEIRASA-N
MW369.46 g/mol
LogP4.45
Rot. Bonds8

About (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-1-(2,3,4-trimethoxyphenyl)butan-1-one

(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-1-(2,3,4-trimethoxyphenyl)butan-1-one (PubChem CID 14256099) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-1-(2,3,4-trimethoxyphenyl)butan-1-one.

Molecular Properties

Compound Name(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-1-(2,3,4-trimethoxyphenyl)butan-1-one
PubChem CID14256099
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-1-(2,3,4-trimethoxyphenyl)butan-1-one
SMILESCC/C(=C\c1ccc(N(C)C)cc1)C(=O)c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C22H27NO4/c1-7-16(14-15-8-10-17(11-9-15)23(2)3)20(24)18-12-13-19(25-4)22(27-6)21(18)26-5/h8-14H,7H2,1-6H3/b16-14+
InChIKeyWVJLBYOUOKDHIE-JQIJEIRASA-N
XLogP4.45
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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)-2-[[4-(dimethylamino)phenyl]methylidene]-1-(2,3,4-trimethoxyphenyl)butan-1-one?
The IUPAC name of (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-1-(2,3,4-trimethoxyphenyl)butan-1-one (CID 14256099) is (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-1-(2,3,4-trimethoxyphenyl)butan-1-one.
What is the SMILES notation for (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-1-(2,3,4-trimethoxyphenyl)butan-1-one?
The canonical SMILES for (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-1-(2,3,4-trimethoxyphenyl)butan-1-one is CC/C(=C\c1ccc(N(C)C)cc1)C(=O)c1ccc(OC)c(OC)c1OC.
What is the InChIKey of (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-1-(2,3,4-trimethoxyphenyl)butan-1-one?
The InChIKey is WVJLBYOUOKDHIE-JQIJEIRASA-N. The full InChI is InChI=1S/C22H27NO4/c1-7-16(14-15-8-10-17(11-9-15)23(2)3)20(24)18-12-13-19(25-4)22(27-6)21(18)26-5/h8-14H,7H2,1-6H3/b16-14+.
What are the key properties of (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-1-(2,3,4-trimethoxyphenyl)butan-1-one?
(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-1-(2,3,4-trimethoxyphenyl)butan-1-one has a molecular weight of 369.46 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-1-(2,3,4-trimethoxyphenyl)butan-1-one is sourced from PubChem (CID 14256099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).