5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-(4-methylphenyl)pent-4-ene-1,3-dione

C21H22O4 — CID 68815817

IUPAC5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-(4-methylphenyl)pent-4-ene-1,3-dione
SMILESCOc1cc(C=CC(=O)C(C)(C)C(=O)c2ccc(C)cc2)ccc1O
InChIInChI=1S/C21H22O4/c1-14-5-9-16(10-6-14)20(24)21(2,3)19(23)12-8-15-7-11-17(22)18(13-15)25-4/h5-13,22H,1-4H3
InChIKeyJXRDEZYYQNGELL-UHFFFAOYSA-N
MW338.40 g/mol
LogP4.20
Rot. Bonds6

About 5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-(4-methylphenyl)pent-4-ene-1,3-dione

5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-(4-methylphenyl)pent-4-ene-1,3-dione (PubChem CID 68815817) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is 5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-(4-methylphenyl)pent-4-ene-1,3-dione.

Molecular Properties

Compound Name5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-(4-methylphenyl)pent-4-ene-1,3-dione
PubChem CID68815817
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-(4-methylphenyl)pent-4-ene-1,3-dione
SMILESCOc1cc(C=CC(=O)C(C)(C)C(=O)c2ccc(C)cc2)ccc1O
InChIInChI=1S/C21H22O4/c1-14-5-9-16(10-6-14)20(24)21(2,3)19(23)12-8-15-7-11-17(22)18(13-15)25-4/h5-13,22H,1-4H3
InChIKeyJXRDEZYYQNGELL-UHFFFAOYSA-N
XLogP4.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.20
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

(E)-5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-phenylpent-4-ene-1,3-dione
CID 68817069
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylhepta-1,6-diene-3,5-dione
CID 22402054
5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-naphthalen-2-ylpent-4-ene-1,3-dione
CID 68818083
(E)-1-(4-hydroxy-3-methoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 9448567
5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-3-oxopent-4-enal
CID 174593371
(E)-7-(4-hydroxy-3-methoxyphenyl)-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-methyl-5-oxohept-6-enal
CID 126747979
(4-methylphenyl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2551665
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-eneperoxoate
CID 155779332
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
(1E,6E)-1,7-bis[4-hydroxy-3-(trifluoromethoxy)phenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione
CID 46898923
(E)-1-(2,5-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 39381963

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-(4-methylphenyl)pent-4-ene-1,3-dione?
The IUPAC name of 5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-(4-methylphenyl)pent-4-ene-1,3-dione (CID 68815817) is 5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-(4-methylphenyl)pent-4-ene-1,3-dione.
What is the SMILES notation for 5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-(4-methylphenyl)pent-4-ene-1,3-dione?
The canonical SMILES for 5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-(4-methylphenyl)pent-4-ene-1,3-dione is COc1cc(C=CC(=O)C(C)(C)C(=O)c2ccc(C)cc2)ccc1O.
What is the InChIKey of 5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-(4-methylphenyl)pent-4-ene-1,3-dione?
The InChIKey is JXRDEZYYQNGELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-14-5-9-16(10-6-14)20(24)21(2,3)19(23)12-8-15-7-11-17(22)18(13-15)25-4/h5-13,22H,1-4H3.
What are the key properties of 5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-(4-methylphenyl)pent-4-ene-1,3-dione?
5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-(4-methylphenyl)pent-4-ene-1,3-dione has a molecular weight of 338.40 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-(4-methylphenyl)pent-4-ene-1,3-dione is sourced from PubChem (CID 68815817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).