6-[[2-[6-ethyl-4-oxo-3-(4-phenyl-1,2,4-triazol-3-yl)chromen-7-yl]oxyacetyl]amino]hexanoic acid

C27H28N4O6 — CID 4850891

IUPAC6-[[2-[6-ethyl-4-oxo-3-(4-phenyl-1,2,4-triazol-3-yl)chromen-7-yl]oxyacetyl]amino]hexanoic acid
SMILESCCc1cc2c(=O)c(-c3nncn3-c3ccccc3)coc2cc1OCC(=O)NCCCCCC(=O)O
InChIInChI=1S/C27H28N4O6/c1-2-18-13-20-23(14-22(18)37-16-24(32)28-12-8-4-7-11-25(33)34)36-15-21(26(20)35)27-30-29-17-31(27)19-9-5-3-6-10-19/h3,5-6,9-10,13-15,17H,2,4,7-8,11-12,16H2,1H3,(H,28,32)(H,33,34)
InChIKeyVZQKAUIXONPGSL-UHFFFAOYSA-N
MW504.54 g/mol
LogP3.74
Rot. Bonds12

About 6-[[2-[6-ethyl-4-oxo-3-(4-phenyl-1,2,4-triazol-3-yl)chromen-7-yl]oxyacetyl]amino]hexanoic acid

6-[[2-[6-ethyl-4-oxo-3-(4-phenyl-1,2,4-triazol-3-yl)chromen-7-yl]oxyacetyl]amino]hexanoic acid (PubChem CID 4850891) has the molecular formula C27H28N4O6 and a molecular weight of 504.54 g/mol. Its IUPAC name is 6-[[2-[6-ethyl-4-oxo-3-(4-phenyl-1,2,4-triazol-3-yl)chromen-7-yl]oxyacetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-[6-ethyl-4-oxo-3-(4-phenyl-1,2,4-triazol-3-yl)chromen-7-yl]oxyacetyl]amino]hexanoic acid
PubChem CID4850891
Molecular FormulaC27H28N4O6
Molecular Weight504.54 g/mol
Exact Mass504.20
IUPAC Name6-[[2-[6-ethyl-4-oxo-3-(4-phenyl-1,2,4-triazol-3-yl)chromen-7-yl]oxyacetyl]amino]hexanoic acid
SMILESCCc1cc2c(=O)c(-c3nncn3-c3ccccc3)coc2cc1OCC(=O)NCCCCCC(=O)O
InChIInChI=1S/C27H28N4O6/c1-2-18-13-20-23(14-22(18)37-16-24(32)28-12-8-4-7-11-25(33)34)36-15-21(26(20)35)27-30-29-17-31(27)19-9-5-3-6-10-19/h3,5-6,9-10,13-15,17H,2,4,7-8,11-12,16H2,1H3,(H,28,32)(H,33,34)
InChIKeyVZQKAUIXONPGSL-UHFFFAOYSA-N
XLogP3.74
TPSA136.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[[2-[6-ethyl-4-oxo-3-(4-phenyl-1,2,4-triazol-3-yl)chromen-7-yl]oxyacetyl]amino]hexanoic acid with MolForge

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Related Compounds

6-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hexanoic acid
CID 119219999
(6-ethyl-4-oxo-3-pyridin-2-ylchromen-7-yl) acetate
CID 740771
2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]butanoic acid
CID 91927915
6-[[2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxyacetyl]amino]hexanoic acid
CID 3378282
6-[[2-(2-tert-butylphenoxy)acetyl]amino]hexanoic acid
CID 53263967
7-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetyl]amino]heptanoic acid
CID 43359027
2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]-3-methylbutanoic acid
CID 91927916
6-ethyl-7-methoxy-3-pyridin-2-ylchromen-4-one
CID 854598
(2S)-2-[[2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyacetyl]amino]-4-methylsulfanylbutanoic acid
CID 124931752
[3-(4-fluorophenyl)-4-oxochromen-7-yl] 6-[(2-phenoxyacetyl)amino]hexanoate
CID 5195200
7-[(3-phenylimidazole-4-carbonyl)amino]heptanoic acid
CID 75414767
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl]oxyacetic acid;ethanamine
CID 131664670

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[6-ethyl-4-oxo-3-(4-phenyl-1,2,4-triazol-3-yl)chromen-7-yl]oxyacetyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-[6-ethyl-4-oxo-3-(4-phenyl-1,2,4-triazol-3-yl)chromen-7-yl]oxyacetyl]amino]hexanoic acid (CID 4850891) is 6-[[2-[6-ethyl-4-oxo-3-(4-phenyl-1,2,4-triazol-3-yl)chromen-7-yl]oxyacetyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-[6-ethyl-4-oxo-3-(4-phenyl-1,2,4-triazol-3-yl)chromen-7-yl]oxyacetyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-[6-ethyl-4-oxo-3-(4-phenyl-1,2,4-triazol-3-yl)chromen-7-yl]oxyacetyl]amino]hexanoic acid is CCc1cc2c(=O)c(-c3nncn3-c3ccccc3)coc2cc1OCC(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-[[2-[6-ethyl-4-oxo-3-(4-phenyl-1,2,4-triazol-3-yl)chromen-7-yl]oxyacetyl]amino]hexanoic acid?
The InChIKey is VZQKAUIXONPGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O6/c1-2-18-13-20-23(14-22(18)37-16-24(32)28-12-8-4-7-11-25(33)34)36-15-21(26(20)35)27-30-29-17-31(27)19-9-5-3-6-10-19/h3,5-6,9-10,13-15,17H,2,4,7-8,11-12,16H2,1H3,(H,28,32)(H,33,34).
What are the key properties of 6-[[2-[6-ethyl-4-oxo-3-(4-phenyl-1,2,4-triazol-3-yl)chromen-7-yl]oxyacetyl]amino]hexanoic acid?
6-[[2-[6-ethyl-4-oxo-3-(4-phenyl-1,2,4-triazol-3-yl)chromen-7-yl]oxyacetyl]amino]hexanoic acid has a molecular weight of 504.54 g/mol, XLogP of 3.74, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[6-ethyl-4-oxo-3-(4-phenyl-1,2,4-triazol-3-yl)chromen-7-yl]oxyacetyl]amino]hexanoic acid is sourced from PubChem (CID 4850891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).