(1E,6E)-5-hydroxy-1,7-bis(2-methoxyphenyl)hepta-1,4,6-trien-3-one

C21H20O4 — CID 153275178

IUPAC(1E,6E)-5-hydroxy-1,7-bis(2-methoxyphenyl)hepta-1,4,6-trien-3-one
SMILESCOc1ccccc1/C=C/C(=O)C=C(O)/C=C/c1ccccc1OC
InChIInChI=1S/C21H20O4/c1-24-20-9-5-3-7-16(20)11-13-18(22)15-19(23)14-12-17-8-4-6-10-21(17)25-2/h3-15,22H,1-2H3/b13-11+,14-12+,18-15?
InChIKeyUGDDIUYREDOFJT-NHGJSFOISA-N
MW336.39 g/mol
LogP4.44
Rot. Bonds7

About (1E,6E)-5-hydroxy-1,7-bis(2-methoxyphenyl)hepta-1,4,6-trien-3-one

(1E,6E)-5-hydroxy-1,7-bis(2-methoxyphenyl)hepta-1,4,6-trien-3-one (PubChem CID 153275178) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is (1E,6E)-5-hydroxy-1,7-bis(2-methoxyphenyl)hepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,6E)-5-hydroxy-1,7-bis(2-methoxyphenyl)hepta-1,4,6-trien-3-one
PubChem CID153275178
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name(1E,6E)-5-hydroxy-1,7-bis(2-methoxyphenyl)hepta-1,4,6-trien-3-one
SMILESCOc1ccccc1/C=C/C(=O)C=C(O)/C=C/c1ccccc1OC
InChIInChI=1S/C21H20O4/c1-24-20-9-5-3-7-16(20)11-13-18(22)15-19(23)14-12-17-8-4-6-10-21(17)25-2/h3-15,22H,1-2H3/b13-11+,14-12+,18-15?
InChIKeyUGDDIUYREDOFJT-NHGJSFOISA-N
XLogP4.44
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1E,6E)-5-hydroxy-1,7-bis(2-methoxyphenyl)hepta-1,4,6-trien-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

Related Compounds

(Z)-3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 25021886
(1E,4Z,6E)-5-hydroxy-1,7-bis(2-methylphenyl)hepta-1,4,6-trien-3-one
CID 11814409
N-hydroxy-3-(2-methoxyphenyl)prop-2-enamide
CID 123173944
(Z)-1,1,1-trifluoro-4-(2-methoxyphenyl)but-3-en-2-one
CID 23274353
tert-butyl 3-(2-methoxyphenyl)prop-2-enoate
CID 72952089
(1Z,4E,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 98046576
(1E,4E,6E)-5-hydroxy-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,4,6-trien-3-one
CID 137360965
3-(2-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3292811
3-[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22685156
N-benzyl-3-(2-methoxyphenyl)prop-2-enamide
CID 2927846
phenacyl (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541811
ethenyl acetate;3-(2-methoxyphenyl)prop-2-enoic acid
CID 174790356

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-5-hydroxy-1,7-bis(2-methoxyphenyl)hepta-1,4,6-trien-3-one?
The IUPAC name of (1E,6E)-5-hydroxy-1,7-bis(2-methoxyphenyl)hepta-1,4,6-trien-3-one (CID 153275178) is (1E,6E)-5-hydroxy-1,7-bis(2-methoxyphenyl)hepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,6E)-5-hydroxy-1,7-bis(2-methoxyphenyl)hepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,6E)-5-hydroxy-1,7-bis(2-methoxyphenyl)hepta-1,4,6-trien-3-one is COc1ccccc1/C=C/C(=O)C=C(O)/C=C/c1ccccc1OC.
What is the InChIKey of (1E,6E)-5-hydroxy-1,7-bis(2-methoxyphenyl)hepta-1,4,6-trien-3-one?
The InChIKey is UGDDIUYREDOFJT-NHGJSFOISA-N. The full InChI is InChI=1S/C21H20O4/c1-24-20-9-5-3-7-16(20)11-13-18(22)15-19(23)14-12-17-8-4-6-10-21(17)25-2/h3-15,22H,1-2H3/b13-11+,14-12+,18-15?.
What are the key properties of (1E,6E)-5-hydroxy-1,7-bis(2-methoxyphenyl)hepta-1,4,6-trien-3-one?
(1E,6E)-5-hydroxy-1,7-bis(2-methoxyphenyl)hepta-1,4,6-trien-3-one has a molecular weight of 336.39 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-5-hydroxy-1,7-bis(2-methoxyphenyl)hepta-1,4,6-trien-3-one is sourced from PubChem (CID 153275178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).