1-(4-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethylpentane-1,3-dione

C20H21ClO4 — CID 141198589

IUPAC1-(4-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethylpentane-1,3-dione
SMILESCOc1cc(CCC(=O)C(C)(C)C(=O)c2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C20H21ClO4/c1-20(2,19(24)14-6-8-15(21)9-7-14)18(23)11-5-13-4-10-16(22)17(12-13)25-3/h4,6-10,12,22H,5,11H2,1-3H3
InChIKeyXWGJWIJKSNJZCQ-UHFFFAOYSA-N
MW360.84 g/mol
LogP4.47
Rot. Bonds7

About 1-(4-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethylpentane-1,3-dione

1-(4-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethylpentane-1,3-dione (PubChem CID 141198589) has the molecular formula C20H21ClO4 and a molecular weight of 360.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethylpentane-1,3-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethylpentane-1,3-dione
PubChem CID141198589
Molecular FormulaC20H21ClO4
Molecular Weight360.84 g/mol
Exact Mass360.11
IUPAC Name1-(4-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethylpentane-1,3-dione
SMILESCOc1cc(CCC(=O)C(C)(C)C(=O)c2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C20H21ClO4/c1-20(2,19(24)14-6-8-15(21)9-7-14)18(23)11-5-13-4-10-16(22)17(12-13)25-3/h4,6-10,12,22H,5,11H2,1-3H3
InChIKeyXWGJWIJKSNJZCQ-UHFFFAOYSA-N
XLogP4.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethylpentane-1,3-dione?
The IUPAC name of 1-(4-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethylpentane-1,3-dione (CID 141198589) is 1-(4-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethylpentane-1,3-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethylpentane-1,3-dione?
The canonical SMILES for 1-(4-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethylpentane-1,3-dione is COc1cc(CCC(=O)C(C)(C)C(=O)c2ccc(Cl)cc2)ccc1O.
What is the InChIKey of 1-(4-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethylpentane-1,3-dione?
The InChIKey is XWGJWIJKSNJZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClO4/c1-20(2,19(24)14-6-8-15(21)9-7-14)18(23)11-5-13-4-10-16(22)17(12-13)25-3/h4,6-10,12,22H,5,11H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethylpentane-1,3-dione?
1-(4-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethylpentane-1,3-dione has a molecular weight of 360.84 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethylpentane-1,3-dione is sourced from PubChem (CID 141198589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).