4-[5-benzyl-2-[2-(dimethylamino)ethoxy]phenyl]-2,4-dioxobutanoic acid

C21H23NO5 — CID 18736265

IUPAC4-[5-benzyl-2-[2-(dimethylamino)ethoxy]phenyl]-2,4-dioxobutanoic acid
SMILESCN(C)CCOc1ccc(Cc2ccccc2)cc1C(=O)CC(=O)C(=O)O
InChIInChI=1S/C21H23NO5/c1-22(2)10-11-27-20-9-8-16(12-15-6-4-3-5-7-15)13-17(20)18(23)14-19(24)21(25)26/h3-9,13H,10-12,14H2,1-2H3,(H,25,26)
InChIKeyCOAVXOAXFRIALJ-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.44
Rot. Bonds10

About 4-[5-benzyl-2-[2-(dimethylamino)ethoxy]phenyl]-2,4-dioxobutanoic acid

4-[5-benzyl-2-[2-(dimethylamino)ethoxy]phenyl]-2,4-dioxobutanoic acid (PubChem CID 18736265) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 4-[5-benzyl-2-[2-(dimethylamino)ethoxy]phenyl]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[5-benzyl-2-[2-(dimethylamino)ethoxy]phenyl]-2,4-dioxobutanoic acid
PubChem CID18736265
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name4-[5-benzyl-2-[2-(dimethylamino)ethoxy]phenyl]-2,4-dioxobutanoic acid
SMILESCN(C)CCOc1ccc(Cc2ccccc2)cc1C(=O)CC(=O)C(=O)O
InChIInChI=1S/C21H23NO5/c1-22(2)10-11-27-20-9-8-16(12-15-6-4-3-5-7-15)13-17(20)18(23)14-19(24)21(25)26/h3-9,13H,10-12,14H2,1-2H3,(H,25,26)
InChIKeyCOAVXOAXFRIALJ-UHFFFAOYSA-N
XLogP2.44
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.44
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'}

Analyze 4-[5-benzyl-2-[2-(dimethylamino)ethoxy]phenyl]-2,4-dioxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(5-benzyl-2-pyrimidin-2-yloxyphenyl)-2,4-dioxobutanoic acid
CID 22613155
4-(5-benzyl-2-methylsulfanylphenyl)-2,4-dioxobutanoic acid
CID 22613233
4-[5-benzyl-3-[(dimethylamino)methyl]-2-methoxyphenyl]-2,4-dioxobutanoic acid
CID 18736267
2-[2-(dimethylamino)ethoxy]-N-methylbenzamide
CID 69175199
4-(5-benzyl-2-methoxy-3-methylphenyl)-2,4-dioxobutanoic acid;N-methylmethanamine
CID 22612992
4-(2-butoxyphenyl)-2,4-dioxobutanoic acid
CID 510692
2-[2-benzyl-4-[3-benzyl-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetic acid;hydrochloride
CID 44557839
4-[2-(3-cyanopropoxy)-5-phenylphenyl]-2,4-dioxobutanoic acid
CID 510697
1-(5-benzyl-2-methoxyphenyl)ethanone
CID 10681517
N-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-2-(4-phenylphenyl)acetamide
CID 139912017
methyl 5-[3,5-bis[4-[2-(dimethylamino)ethoxy]-3-methoxycarbonylphenyl]phenyl]-2-[2-(dimethylamino)ethoxy]benzoate
CID 91970397
methyl 2-[2-[2-(dimethylamino)ethoxy]ethoxy]benzoate;oxalic acid
CID 2936166

Frequently Asked Questions

What is the IUPAC name of 4-[5-benzyl-2-[2-(dimethylamino)ethoxy]phenyl]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[5-benzyl-2-[2-(dimethylamino)ethoxy]phenyl]-2,4-dioxobutanoic acid (CID 18736265) is 4-[5-benzyl-2-[2-(dimethylamino)ethoxy]phenyl]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[5-benzyl-2-[2-(dimethylamino)ethoxy]phenyl]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[5-benzyl-2-[2-(dimethylamino)ethoxy]phenyl]-2,4-dioxobutanoic acid is CN(C)CCOc1ccc(Cc2ccccc2)cc1C(=O)CC(=O)C(=O)O.
What is the InChIKey of 4-[5-benzyl-2-[2-(dimethylamino)ethoxy]phenyl]-2,4-dioxobutanoic acid?
The InChIKey is COAVXOAXFRIALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-22(2)10-11-27-20-9-8-16(12-15-6-4-3-5-7-15)13-17(20)18(23)14-19(24)21(25)26/h3-9,13H,10-12,14H2,1-2H3,(H,25,26).
What are the key properties of 4-[5-benzyl-2-[2-(dimethylamino)ethoxy]phenyl]-2,4-dioxobutanoic acid?
4-[5-benzyl-2-[2-(dimethylamino)ethoxy]phenyl]-2,4-dioxobutanoic acid has a molecular weight of 369.42 g/mol, XLogP of 2.44, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-benzyl-2-[2-(dimethylamino)ethoxy]phenyl]-2,4-dioxobutanoic acid is sourced from PubChem (CID 18736265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).