2-[3-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]-2-oxopropyl]butanedioic acid

C22H23N3O7 — CID 58071579

IUPAC2-[3-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]-2-oxopropyl]butanedioic acid
SMILESCN(C)/N=N/c1ccc(C(=O)c2ccc(OCC(=O)CC(CC(=O)O)C(=O)O)cc2)cc1
InChIInChI=1S/C22H23N3O7/c1-25(2)24-23-17-7-3-14(4-8-17)21(29)15-5-9-19(10-6-15)32-13-18(26)11-16(22(30)31)12-20(27)28/h3-10,16H,11-13H2,1-2H3,(H,27,28)(H,30,31)/b24-23+
InChIKeyPCYMFUZXFZIXOS-WCWDXBQESA-N
MW441.44 g/mol
LogP2.99
Rot. Bonds12

About 2-[3-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]-2-oxopropyl]butanedioic acid

2-[3-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]-2-oxopropyl]butanedioic acid (PubChem CID 58071579) has the molecular formula C22H23N3O7 and a molecular weight of 441.44 g/mol. Its IUPAC name is 2-[3-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]-2-oxopropyl]butanedioic acid.

Molecular Properties

Compound Name2-[3-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]-2-oxopropyl]butanedioic acid
PubChem CID58071579
Molecular FormulaC22H23N3O7
Molecular Weight441.44 g/mol
Exact Mass441.15
IUPAC Name2-[3-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]-2-oxopropyl]butanedioic acid
SMILESCN(C)/N=N/c1ccc(C(=O)c2ccc(OCC(=O)CC(CC(=O)O)C(=O)O)cc2)cc1
InChIInChI=1S/C22H23N3O7/c1-25(2)24-23-17-7-3-14(4-8-17)21(29)15-5-9-19(10-6-15)32-13-18(26)11-16(22(30)31)12-20(27)28/h3-10,16H,11-13H2,1-2H3,(H,27,28)(H,30,31)/b24-23+
InChIKeyPCYMFUZXFZIXOS-WCWDXBQESA-N
XLogP2.99
TPSA145.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[3-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]-2-oxopropyl]butanedioic 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

5-amino-2-[3-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]propanoylamino]-5-oxopentanoic acid
CID 58071578
2-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]octanoic acid
CID 70811461
2-[4-[(E)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]phenoxy]acetate
CID 58868741
2-[7-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxoheptyl]butanedioic acid
CID 123237285
3-[[2-(4-benzoylphenoxy)acetyl]-methylamino]-2-methylpropanoic acid
CID 122111906
1-(4-benzoylphenoxy)-3-(propan-2-ylamino)propan-2-one
CID 20507347
2-[[3-[4-(4-isothiocyanatobenzoyl)phenoxy]-2-methylpropanoyl]amino]butanedioic acid
CID 71536687
2-[[2-[4-(4-isothiocyanatobenzoyl)phenoxy]acetyl]amino]pentanedioic acid
CID 71536965
(2S)-2-[[2-(4-benzoylphenoxy)acetyl]amino]-3-methylbutanoic acid
CID 119359613
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;molybdenum
CID 159586330
CID 157442056
CID 157442056
2-[[2-(4-benzoylphenoxy)acetyl]-methylamino]acetamide
CID 56809046

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]-2-oxopropyl]butanedioic acid?
The IUPAC name of 2-[3-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]-2-oxopropyl]butanedioic acid (CID 58071579) is 2-[3-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]-2-oxopropyl]butanedioic acid.
What is the SMILES notation for 2-[3-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]-2-oxopropyl]butanedioic acid?
The canonical SMILES for 2-[3-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]-2-oxopropyl]butanedioic acid is CN(C)/N=N/c1ccc(C(=O)c2ccc(OCC(=O)CC(CC(=O)O)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[3-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]-2-oxopropyl]butanedioic acid?
The InChIKey is PCYMFUZXFZIXOS-WCWDXBQESA-N. The full InChI is InChI=1S/C22H23N3O7/c1-25(2)24-23-17-7-3-14(4-8-17)21(29)15-5-9-19(10-6-15)32-13-18(26)11-16(22(30)31)12-20(27)28/h3-10,16H,11-13H2,1-2H3,(H,27,28)(H,30,31)/b24-23+.
What are the key properties of 2-[3-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]-2-oxopropyl]butanedioic acid?
2-[3-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]-2-oxopropyl]butanedioic acid has a molecular weight of 441.44 g/mol, XLogP of 2.99, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]-2-oxopropyl]butanedioic acid is sourced from PubChem (CID 58071579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).