1-[4-[(dimethylamino)methyl]-2-hydroxyphenyl]-4-(4-methoxyphenyl)butane-1,3-dione

C20H23NO4 — CID 10593327

IUPAC1-[4-[(dimethylamino)methyl]-2-hydroxyphenyl]-4-(4-methoxyphenyl)butane-1,3-dione
SMILESCOc1ccc(CC(=O)CC(=O)c2ccc(CN(C)C)cc2O)cc1
InChIInChI=1S/C20H23NO4/c1-21(2)13-15-6-9-18(19(23)11-15)20(24)12-16(22)10-14-4-7-17(25-3)8-5-14/h4-9,11,23H,10,12-13H2,1-3H3
InChIKeyCRKAADASNMEJSW-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.85
Rot. Bonds8

About 1-[4-[(dimethylamino)methyl]-2-hydroxyphenyl]-4-(4-methoxyphenyl)butane-1,3-dione

1-[4-[(dimethylamino)methyl]-2-hydroxyphenyl]-4-(4-methoxyphenyl)butane-1,3-dione (PubChem CID 10593327) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 1-[4-[(dimethylamino)methyl]-2-hydroxyphenyl]-4-(4-methoxyphenyl)butane-1,3-dione.

Molecular Properties

Compound Name1-[4-[(dimethylamino)methyl]-2-hydroxyphenyl]-4-(4-methoxyphenyl)butane-1,3-dione
PubChem CID10593327
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name1-[4-[(dimethylamino)methyl]-2-hydroxyphenyl]-4-(4-methoxyphenyl)butane-1,3-dione
SMILESCOc1ccc(CC(=O)CC(=O)c2ccc(CN(C)C)cc2O)cc1
InChIInChI=1S/C20H23NO4/c1-21(2)13-15-6-9-18(19(23)11-15)20(24)12-16(22)10-14-4-7-17(25-3)8-5-14/h4-9,11,23H,10,12-13H2,1-3H3
InChIKeyCRKAADASNMEJSW-UHFFFAOYSA-N
XLogP2.85
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]-2-phenylethanone
CID 91871428
2-(4-bromophenyl)-1-[2-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 91871425
ethane;1-(6-methoxynaphthalen-2-yl)-N,N-dimethylmethanamine
CID 142950158
1-(2-hydroxy-4-methoxyphenyl)-2-(6-methylnaphthalen-2-yl)ethanone
CID 86168500
N-(2-hydroxy-4-methoxyphenyl)-2-(4-methoxyphenyl)acetamide
CID 154796139
1-(2-hydroxy-4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 11414548
2-(3,4-dihydroxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 113199037
2-hydroxy-4-methoxy-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]benzamide
CID 38401851
2-[(dimethylamino)methyl]-4-methoxyphenol
CID 12561113
1-bromo-3-(4-methoxyphenyl)propan-2-one
CID 15325008
2-methoxy-5-[(4-methoxy-N-methylanilino)methyl]phenol
CID 82978512
4-fluoro-1-(4-methoxyphenyl)but-3-yn-2-one
CID 22949933

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(dimethylamino)methyl]-2-hydroxyphenyl]-4-(4-methoxyphenyl)butane-1,3-dione?
The IUPAC name of 1-[4-[(dimethylamino)methyl]-2-hydroxyphenyl]-4-(4-methoxyphenyl)butane-1,3-dione (CID 10593327) is 1-[4-[(dimethylamino)methyl]-2-hydroxyphenyl]-4-(4-methoxyphenyl)butane-1,3-dione.
What is the SMILES notation for 1-[4-[(dimethylamino)methyl]-2-hydroxyphenyl]-4-(4-methoxyphenyl)butane-1,3-dione?
The canonical SMILES for 1-[4-[(dimethylamino)methyl]-2-hydroxyphenyl]-4-(4-methoxyphenyl)butane-1,3-dione is COc1ccc(CC(=O)CC(=O)c2ccc(CN(C)C)cc2O)cc1.
What is the InChIKey of 1-[4-[(dimethylamino)methyl]-2-hydroxyphenyl]-4-(4-methoxyphenyl)butane-1,3-dione?
The InChIKey is CRKAADASNMEJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-21(2)13-15-6-9-18(19(23)11-15)20(24)12-16(22)10-14-4-7-17(25-3)8-5-14/h4-9,11,23H,10,12-13H2,1-3H3.
What are the key properties of 1-[4-[(dimethylamino)methyl]-2-hydroxyphenyl]-4-(4-methoxyphenyl)butane-1,3-dione?
1-[4-[(dimethylamino)methyl]-2-hydroxyphenyl]-4-(4-methoxyphenyl)butane-1,3-dione has a molecular weight of 341.41 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(dimethylamino)methyl]-2-hydroxyphenyl]-4-(4-methoxyphenyl)butane-1,3-dione is sourced from PubChem (CID 10593327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).