4-[5-benzyl-3-[(dimethylamino)methyl]-2-methoxyphenyl]-2,4-dioxobutanoic acid

C21H23NO5 — CID 18736267

IUPAC4-[5-benzyl-3-[(dimethylamino)methyl]-2-methoxyphenyl]-2,4-dioxobutanoic acid
SMILESCOc1c(CN(C)C)cc(Cc2ccccc2)cc1C(=O)CC(=O)C(=O)O
InChIInChI=1S/C21H23NO5/c1-22(2)13-16-10-15(9-14-7-5-4-6-8-14)11-17(20(16)27-3)18(23)12-19(24)21(25)26/h4-8,10-11H,9,12-13H2,1-3H3,(H,25,26)
InChIKeyZOMCEHOKZNBHIM-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.57
Rot. Bonds9

About 4-[5-benzyl-3-[(dimethylamino)methyl]-2-methoxyphenyl]-2,4-dioxobutanoic acid

4-[5-benzyl-3-[(dimethylamino)methyl]-2-methoxyphenyl]-2,4-dioxobutanoic acid (PubChem CID 18736267) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 4-[5-benzyl-3-[(dimethylamino)methyl]-2-methoxyphenyl]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[5-benzyl-3-[(dimethylamino)methyl]-2-methoxyphenyl]-2,4-dioxobutanoic acid
PubChem CID18736267
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name4-[5-benzyl-3-[(dimethylamino)methyl]-2-methoxyphenyl]-2,4-dioxobutanoic acid
SMILESCOc1c(CN(C)C)cc(Cc2ccccc2)cc1C(=O)CC(=O)C(=O)O
InChIInChI=1S/C21H23NO5/c1-22(2)13-16-10-15(9-14-7-5-4-6-8-14)11-17(20(16)27-3)18(23)12-19(24)21(25)26/h4-8,10-11H,9,12-13H2,1-3H3,(H,25,26)
InChIKeyZOMCEHOKZNBHIM-UHFFFAOYSA-N
XLogP2.57
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(5-benzyl-2-methoxy-3-methylphenyl)-2,4-dioxobutanoic acid;N-methylmethanamine
CID 22612992
4-[5-benzyl-2-[2-(dimethylamino)ethoxy]phenyl]-2,4-dioxobutanoic acid
CID 18736265
4-(5-benzyl-2-methylsulfanylphenyl)-2,4-dioxobutanoic acid
CID 22613233
1-[5-benzyl-2-methoxy-3-(morpholin-4-ylmethyl)phenyl]-3-(4-methyl-2-pyridinyl)propane-1,3-dione
CID 59121971
methyl 2-[2-[(dimethylamino)methyl]phenyl]-2-oxoacetate
CID 22446584
4-[3-[(N-methylanilino)methyl]phenyl]-2,4-dioxobutanoic acid
CID 22613025
carbonic acid;N,N-dimethyl-1-phenylmethanamine
CID 69138278
1-(5-benzyl-2-methoxyphenyl)ethanone
CID 10681517
3-[3-[[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]methyl]phenyl]propanoic acid
CID 177030639
methyl 2-amino-4-benzyl-7-[(dimethylamino)methyl]-6-hydroxy-1-benzothiophene-3-carboxylate
CID 175497885
4-[2-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid
CID 90748064
2-(3-benzylphenyl)-N-methoxy-N-methylacetamide
CID 131737866

Frequently Asked Questions

What is the IUPAC name of 4-[5-benzyl-3-[(dimethylamino)methyl]-2-methoxyphenyl]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[5-benzyl-3-[(dimethylamino)methyl]-2-methoxyphenyl]-2,4-dioxobutanoic acid (CID 18736267) is 4-[5-benzyl-3-[(dimethylamino)methyl]-2-methoxyphenyl]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[5-benzyl-3-[(dimethylamino)methyl]-2-methoxyphenyl]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[5-benzyl-3-[(dimethylamino)methyl]-2-methoxyphenyl]-2,4-dioxobutanoic acid is COc1c(CN(C)C)cc(Cc2ccccc2)cc1C(=O)CC(=O)C(=O)O.
What is the InChIKey of 4-[5-benzyl-3-[(dimethylamino)methyl]-2-methoxyphenyl]-2,4-dioxobutanoic acid?
The InChIKey is ZOMCEHOKZNBHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-22(2)13-16-10-15(9-14-7-5-4-6-8-14)11-17(20(16)27-3)18(23)12-19(24)21(25)26/h4-8,10-11H,9,12-13H2,1-3H3,(H,25,26).
What are the key properties of 4-[5-benzyl-3-[(dimethylamino)methyl]-2-methoxyphenyl]-2,4-dioxobutanoic acid?
4-[5-benzyl-3-[(dimethylamino)methyl]-2-methoxyphenyl]-2,4-dioxobutanoic acid has a molecular weight of 369.42 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-benzyl-3-[(dimethylamino)methyl]-2-methoxyphenyl]-2,4-dioxobutanoic acid is sourced from PubChem (CID 18736267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).