2-(3-amino-6-iminoxanthen-9-yl)-4-(3-methyl-2-oxobutyl)benzoic acid

C25H22N2O4 — CID 166713132

IUPAC2-(3-amino-6-iminoxanthen-9-yl)-4-(3-methyl-2-oxobutyl)benzoic acid
SMILES[H]/N=c1\ccc2c(-c3cc(CC(=O)C(C)C)ccc3C(=O)O)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C25H22N2O4/c1-13(2)21(28)10-14-3-6-17(25(29)30)20(9-14)24-18-7-4-15(26)11-22(18)31-23-12-16(27)5-8-19(23)24/h3-9,11-13,26H,10,27H2,1-2H3,(H,29,30)/b26-15+
InChIKeyGKUXOTNZVNBLLY-CVKSISIWSA-N
MW414.46 g/mol
LogP4.73
Rot. Bonds5

About 2-(3-amino-6-iminoxanthen-9-yl)-4-(3-methyl-2-oxobutyl)benzoic acid

2-(3-amino-6-iminoxanthen-9-yl)-4-(3-methyl-2-oxobutyl)benzoic acid (PubChem CID 166713132) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-(3-amino-6-iminoxanthen-9-yl)-4-(3-methyl-2-oxobutyl)benzoic acid.

Molecular Properties

Compound Name2-(3-amino-6-iminoxanthen-9-yl)-4-(3-methyl-2-oxobutyl)benzoic acid
PubChem CID166713132
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name2-(3-amino-6-iminoxanthen-9-yl)-4-(3-methyl-2-oxobutyl)benzoic acid
SMILES[H]/N=c1\ccc2c(-c3cc(CC(=O)C(C)C)ccc3C(=O)O)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C25H22N2O4/c1-13(2)21(28)10-14-3-6-17(25(29)30)20(9-14)24-18-7-4-15(26)11-22(18)31-23-12-16(27)5-8-19(23)24/h3-9,11-13,26H,10,27H2,1-2H3,(H,29,30)/b26-15+
InChIKeyGKUXOTNZVNBLLY-CVKSISIWSA-N
XLogP4.73
TPSA117.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-amino-6-iminoxanthen-9-yl)-5-propan-2-ylbenzoic acid
CID 130353463
4-acetamido-1-[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]piperidine-4-carboxylic acid
CID 20758511
octyl 2-(3-amino-6-iminoxanthen-9-yl)benzoate
CID 11576575
2-(3-amino-6-iminoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetyl]benzoic acid
CID 160884186
5-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propylamino]-2-oxoethyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid
CID 159462934
9-(5-amino-2-carboxyphenyl)-6-oxoxanthen-3-olate
CID 59227798
9-(1,3-benzodioxol-5-yl)-6-iminoxanthen-3-amine
CID 23758006
9-(4-fluoro-3-methylphenyl)-6-iminoxanthen-3-amine
CID 23757997
2-(3-amino-6-iminoxanthen-9-yl)-N-[2-oxo-2-[[4-(propylaminocarbamoyl)phenyl]methylamino]ethyl]benzamide
CID 139488824
5-[[5-[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]amino]-5-carboxypentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 89333832
5-[3-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]propanoyl]-2-(3-imino-6-methylxanthen-9-yl)benzoic acid
CID 159118065
4-[4-[[[4-[[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxy-2,5-dichlorobenzoyl]amino]methyl]benzoyl]amino]methyl]-6-hydroxy-3-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
CID 20755947

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-6-iminoxanthen-9-yl)-4-(3-methyl-2-oxobutyl)benzoic acid?
The IUPAC name of 2-(3-amino-6-iminoxanthen-9-yl)-4-(3-methyl-2-oxobutyl)benzoic acid (CID 166713132) is 2-(3-amino-6-iminoxanthen-9-yl)-4-(3-methyl-2-oxobutyl)benzoic acid.
What is the SMILES notation for 2-(3-amino-6-iminoxanthen-9-yl)-4-(3-methyl-2-oxobutyl)benzoic acid?
The canonical SMILES for 2-(3-amino-6-iminoxanthen-9-yl)-4-(3-methyl-2-oxobutyl)benzoic acid is [H]/N=c1\ccc2c(-c3cc(CC(=O)C(C)C)ccc3C(=O)O)c3ccc(N)cc3oc-2c1.
What is the InChIKey of 2-(3-amino-6-iminoxanthen-9-yl)-4-(3-methyl-2-oxobutyl)benzoic acid?
The InChIKey is GKUXOTNZVNBLLY-CVKSISIWSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-13(2)21(28)10-14-3-6-17(25(29)30)20(9-14)24-18-7-4-15(26)11-22(18)31-23-12-16(27)5-8-19(23)24/h3-9,11-13,26H,10,27H2,1-2H3,(H,29,30)/b26-15+.
What are the key properties of 2-(3-amino-6-iminoxanthen-9-yl)-4-(3-methyl-2-oxobutyl)benzoic acid?
2-(3-amino-6-iminoxanthen-9-yl)-4-(3-methyl-2-oxobutyl)benzoic acid has a molecular weight of 414.46 g/mol, XLogP of 4.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-6-iminoxanthen-9-yl)-4-(3-methyl-2-oxobutyl)benzoic acid is sourced from PubChem (CID 166713132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).