(1E,4E)-1-(3,5-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one

C21H23NO3 — CID 52937031

IUPAC(1E,4E)-1-(3,5-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one
SMILESCOc1cc(/C=C/C(=O)/C=C/c2ccc(N(C)C)cc2)cc(OC)c1
InChIInChI=1S/C21H23NO3/c1-22(2)18-9-5-16(6-10-18)7-11-19(23)12-8-17-13-20(24-3)15-21(14-17)25-4/h5-15H,1-4H3/b11-7+,12-8+
InChIKeyVCPRQZDIBBBKQB-MKICQXMISA-N
MW337.42 g/mol
LogP4.07
Rot. Bonds7

About (1E,4E)-1-(3,5-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one

(1E,4E)-1-(3,5-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one (PubChem CID 52937031) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is (1E,4E)-1-(3,5-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-(3,5-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one
PubChem CID52937031
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name(1E,4E)-1-(3,5-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one
SMILESCOc1cc(/C=C/C(=O)/C=C/c2ccc(N(C)C)cc2)cc(OC)c1
InChIInChI=1S/C21H23NO3/c1-22(2)18-9-5-16(6-10-18)7-11-19(23)12-8-17-13-20(24-3)15-21(14-17)25-4/h5-15H,1-4H3/b11-7+,12-8+
InChIKeyVCPRQZDIBBBKQB-MKICQXMISA-N
XLogP4.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.07
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1E,4E)-1-(3,5-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-(3,5-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-(3,5-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one (CID 52937031) is (1E,4E)-1-(3,5-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-(3,5-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-(3,5-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one is COc1cc(/C=C/C(=O)/C=C/c2ccc(N(C)C)cc2)cc(OC)c1.
What is the InChIKey of (1E,4E)-1-(3,5-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one?
The InChIKey is VCPRQZDIBBBKQB-MKICQXMISA-N. The full InChI is InChI=1S/C21H23NO3/c1-22(2)18-9-5-16(6-10-18)7-11-19(23)12-8-17-13-20(24-3)15-21(14-17)25-4/h5-15H,1-4H3/b11-7+,12-8+.
What are the key properties of (1E,4E)-1-(3,5-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one?
(1E,4E)-1-(3,5-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one has a molecular weight of 337.42 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-(3,5-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one is sourced from PubChem (CID 52937031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).