1-(3,4-dimethylphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

C21H20O3 — CID 68555339

IUPAC1-(3,4-dimethylphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCc1ccc(C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)cc1C
InChIInChI=1S/C21H20O3/c1-15-3-4-18(13-16(15)2)8-12-21(24)14-20(23)11-7-17-5-9-19(22)10-6-17/h3-13,22H,14H2,1-2H3
InChIKeyKHDWWHHHWFAXLD-UHFFFAOYSA-N
MW320.39 g/mol
LogP4.26
Rot. Bonds6

About 1-(3,4-dimethylphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

1-(3,4-dimethylphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 68555339) has the molecular formula C21H20O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID68555339
Molecular FormulaC21H20O3
Molecular Weight320.39 g/mol
Exact Mass320.14
IUPAC Name1-(3,4-dimethylphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCc1ccc(C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)cc1C
InChIInChI=1S/C21H20O3/c1-15-3-4-18(13-16(15)2)8-12-21(24)14-20(23)11-7-17-5-9-19(22)10-6-17/h3-13,22H,14H2,1-2H3
InChIKeyKHDWWHHHWFAXLD-UHFFFAOYSA-N
XLogP4.26
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1E,6E)-1-(3,5-dihydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68551560
1,7-bis(3-methoxy-4-methylphenyl)hepta-1,6-diene-3,5-dione
CID 58901396
(1E,6E)-1-(4-hydroxy-3-nitrophenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68554736
4-(4-hydroxyphenyl)but-3-en-2-one
CID 159706417
1-(2-fluoro-5-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67106820
(1E,6E)-1-(2-chloro-4-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 44538344
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
1-(2-hydroxy-4-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68553838
(1E,6E)-1-(4-hydroxyphenyl)-7-(4-hydroxy-3-prop-2-enoxyphenyl)hepta-1,6-diene-3,5-dione
CID 141454006
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
1-(4-hydroxyphenyl)-7-(2-oxochromen-6-yl)hepta-1,6-diene-3,5-dione
CID 90793049
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of 1-(3,4-dimethylphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione (CID 68555339) is 1-(3,4-dimethylphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for 1-(3,4-dimethylphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione is Cc1ccc(C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is KHDWWHHHWFAXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O3/c1-15-3-4-18(13-16(15)2)8-12-21(24)14-20(23)11-7-17-5-9-19(22)10-6-17/h3-13,22H,14H2,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
1-(3,4-dimethylphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 320.39 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 68555339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).