4-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(ethylcarbamoyl)-1-aza-3-azoniacyclobuta-2,3-dien-1-yl]benzoic acid

C21H22N3O5+ — CID 123818396

IUPAC4-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(ethylcarbamoyl)-1-aza-3-azoniacyclobuta-2,3-dien-1-yl]benzoic acid
SMILESCCNC(=O)C1=[N+]=C(c2cc(C(C)C)c(O)cc2O)N1c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H21N3O5/c1-4-22-20(27)19-23-18(15-9-14(11(2)3)16(25)10-17(15)26)24(19)13-7-5-12(6-8-13)21(28)29/h5-11H,4H2,1-3H3,(H3,22,25,26,27,28,29)/p+1
InChIKeyMDEOMMLJUBWKKB-UHFFFAOYSA-O
MW396.42 g/mol
LogP1.79
Rot. Bonds6

About 4-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(ethylcarbamoyl)-1-aza-3-azoniacyclobuta-2,3-dien-1-yl]benzoic acid

4-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(ethylcarbamoyl)-1-aza-3-azoniacyclobuta-2,3-dien-1-yl]benzoic acid (PubChem CID 123818396) has the molecular formula C21H22N3O5+ and a molecular weight of 396.42 g/mol. Its IUPAC name is 4-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(ethylcarbamoyl)-1-aza-3-azoniacyclobuta-2,3-dien-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(ethylcarbamoyl)-1-aza-3-azoniacyclobuta-2,3-dien-1-yl]benzoic acid
PubChem CID123818396
Molecular FormulaC21H22N3O5+
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name4-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(ethylcarbamoyl)-1-aza-3-azoniacyclobuta-2,3-dien-1-yl]benzoic acid
SMILESCCNC(=O)C1=[N+]=C(c2cc(C(C)C)c(O)cc2O)N1c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H21N3O5/c1-4-22-20(27)19-23-18(15-9-14(11(2)3)16(25)10-17(15)26)24(19)13-7-5-12(6-8-13)21(28)29/h5-11H,4H2,1-3H3,(H3,22,25,26,27,28,29)/p+1
InChIKeyMDEOMMLJUBWKKB-UHFFFAOYSA-O
XLogP1.79
TPSA124.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

Hdac/hsp90-IN-3
CID 163408819
3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N-[8-(methylamino)-8-oxooctyl]benzamide
CID 168271459
4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide
CID 168285180
4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
CID 168290136
4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide
CID 168294302
4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N-[4-(hydroxyamino)-4-oxobutyl]benzamide
CID 168294982
N-(4-fluorophenyl)-2,4-dihydroxy-N-[2-(methylamino)-2-oxoethyl]-5-propan-2-ylbenzamide
CID 59382277
2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-(4-ethylpiperazine-1-carbonyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
CID 136397368
2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-(4-methylpiperazine-1-carbonyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
CID 136397455
2-[N-(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)-4-(4-methylpiperazine-1-carbonyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
CID 136397456
1-[[4-[(2,4-Dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperidine-4-carboxylic acid
CID 136627712
2-(4-amino-N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-3-fluoroanilino)-N-ethylprop-2-enamide
CID 136631625

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(ethylcarbamoyl)-1-aza-3-azoniacyclobuta-2,3-dien-1-yl]benzoic acid?
The IUPAC name of 4-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(ethylcarbamoyl)-1-aza-3-azoniacyclobuta-2,3-dien-1-yl]benzoic acid (CID 123818396) is 4-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(ethylcarbamoyl)-1-aza-3-azoniacyclobuta-2,3-dien-1-yl]benzoic acid.
What is the SMILES notation for 4-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(ethylcarbamoyl)-1-aza-3-azoniacyclobuta-2,3-dien-1-yl]benzoic acid?
The canonical SMILES for 4-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(ethylcarbamoyl)-1-aza-3-azoniacyclobuta-2,3-dien-1-yl]benzoic acid is CCNC(=O)C1=[N+]=C(c2cc(C(C)C)c(O)cc2O)N1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(ethylcarbamoyl)-1-aza-3-azoniacyclobuta-2,3-dien-1-yl]benzoic acid?
The InChIKey is MDEOMMLJUBWKKB-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21N3O5/c1-4-22-20(27)19-23-18(15-9-14(11(2)3)16(25)10-17(15)26)24(19)13-7-5-12(6-8-13)21(28)29/h5-11H,4H2,1-3H3,(H3,22,25,26,27,28,29)/p+1.
What are the key properties of 4-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(ethylcarbamoyl)-1-aza-3-azoniacyclobuta-2,3-dien-1-yl]benzoic acid?
4-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(ethylcarbamoyl)-1-aza-3-azoniacyclobuta-2,3-dien-1-yl]benzoic acid has a molecular weight of 396.42 g/mol, XLogP of 1.79, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(ethylcarbamoyl)-1-aza-3-azoniacyclobuta-2,3-dien-1-yl]benzoic acid is sourced from PubChem (CID 123818396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).