7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-1-ene-3,5-dione

C20H20O4 — CID 91231886

IUPAC7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-1-ene-3,5-dione
SMILESCOc1cc(CCC(=O)CC(=O)C=Cc2ccccc2)ccc1O
InChIInChI=1S/C20H20O4/c1-24-20-13-16(9-12-19(20)23)8-11-18(22)14-17(21)10-7-15-5-3-2-4-6-15/h2-7,9-10,12-13,23H,8,11,14H2,1H3
InChIKeyXKAXAUQZQAJLDY-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.58
Rot. Bonds8

About 7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-1-ene-3,5-dione

7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-1-ene-3,5-dione (PubChem CID 91231886) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is 7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-1-ene-3,5-dione.

Molecular Properties

Compound Name7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-1-ene-3,5-dione
PubChem CID91231886
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-1-ene-3,5-dione
SMILESCOc1cc(CCC(=O)CC(=O)C=Cc2ccccc2)ccc1O
InChIInChI=1S/C20H20O4/c1-24-20-13-16(9-12-19(20)23)8-11-18(22)14-17(21)10-7-15-5-3-2-4-6-15/h2-7,9-10,12-13,23H,8,11,14H2,1H3
InChIKeyXKAXAUQZQAJLDY-UHFFFAOYSA-N
XLogP3.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione
CID 141082674
(E)-1-(4-hydroxy-3-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 11550934
6-(4-hydroxy-3-methoxyphenyl)-1-phenylhexane-2,4-dione
CID 24788998
(E)-1-(3,4-dihydroxyphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-1-en-3-one
CID 71681706
1-(4-hydroxy-3-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 54335344
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-4,6-dien-3-one
CID 5372374
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
1-(4-hydroxy-3-methoxyphenyl)dodec-1-ene-3,5-dione
CID 75081697
1-(4-hydroxy-3-methoxyphenyl)-4,4-dimethylpentan-3-one
CID 71334151
ethane;1-(4-hydroxy-3-methoxyphenyl)pentan-3-one
CID 154645810

Frequently Asked Questions

What is the IUPAC name of 7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-1-ene-3,5-dione?
The IUPAC name of 7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-1-ene-3,5-dione (CID 91231886) is 7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-1-ene-3,5-dione.
What is the SMILES notation for 7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-1-ene-3,5-dione?
The canonical SMILES for 7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-1-ene-3,5-dione is COc1cc(CCC(=O)CC(=O)C=Cc2ccccc2)ccc1O.
What is the InChIKey of 7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-1-ene-3,5-dione?
The InChIKey is XKAXAUQZQAJLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4/c1-24-20-13-16(9-12-19(20)23)8-11-18(22)14-17(21)10-7-15-5-3-2-4-6-15/h2-7,9-10,12-13,23H,8,11,14H2,1H3.
What are the key properties of 7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-1-ene-3,5-dione?
7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-1-ene-3,5-dione has a molecular weight of 324.38 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-1-ene-3,5-dione is sourced from PubChem (CID 91231886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).