4-(1,3-benzoxazol-2-yl)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]butanoic acid

C16H15N5O5 — CID 135985864

IUPAC4-(1,3-benzoxazol-2-yl)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]butanoic acid
SMILESO=C(O)CCC(c1nc2ccccc2o1)n1cc(/C=C/C(=O)NO)nn1
InChIInChI=1S/C16H15N5O5/c22-14(19-25)7-5-10-9-21(20-18-10)12(6-8-15(23)24)16-17-11-3-1-2-4-13(11)26-16/h1-5,7,9,12,25H,6,8H2,(H,19,22)(H,23,24)/b7-5+
InChIKeyKGRQWFFALKLRDK-FNORWQNLSA-N
MW357.33 g/mol
LogP1.39
Rot. Bonds7

About 4-(1,3-benzoxazol-2-yl)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]butanoic acid

4-(1,3-benzoxazol-2-yl)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]butanoic acid (PubChem CID 135985864) has the molecular formula C16H15N5O5 and a molecular weight of 357.33 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-yl)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-yl)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]butanoic acid
PubChem CID135985864
Molecular FormulaC16H15N5O5
Molecular Weight357.33 g/mol
Exact Mass357.11
IUPAC Name4-(1,3-benzoxazol-2-yl)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]butanoic acid
SMILESO=C(O)CCC(c1nc2ccccc2o1)n1cc(/C=C/C(=O)NO)nn1
InChIInChI=1S/C16H15N5O5/c22-14(19-25)7-5-10-9-21(20-18-10)12(6-8-15(23)24)16-17-11-3-1-2-4-13(11)26-16/h1-5,7,9,12,25H,6,8H2,(H,19,22)(H,23,24)/b7-5+
InChIKeyKGRQWFFALKLRDK-FNORWQNLSA-N
XLogP1.39
TPSA143.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[1-(1,3-benzoxazol-2-ylmethyl)triazol-4-yl]-N-hydroxyprop-2-enamide
CID 135985827
(E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide
CID 135985856
(E)-3-[1-[1-(1,3-benzoxazol-2-yl)ethyl]triazol-4-yl]-N-hydroxyprop-2-enamide
CID 135985857
4-(1,3-benzoxazol-2-yl)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]butanamide
CID 135985865
(E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]triazol-4-yl]-N-hydroxyprop-2-enamide
CID 135985866
(E)-3-[1-[1-(1,3-benzoxazol-2-yl)-2-methylbutyl]triazol-4-yl]-N-hydroxyprop-2-enamide
CID 136069550
(E)-3-[1-[1-(1,3-benzoxazol-2-yl)-3-methylbutyl]triazol-4-yl]-N-hydroxyprop-2-enamide
CID 136069551
3-(1,3-benzoxazol-2-yl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]propanoic acid
CID 136069552
(E)-3-[1-[(1S)-1-(1,3-benzoxazol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide
CID 136069553
(E)-3-[1-[(1R)-1-(1,3-benzoxazol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide
CID 136069558
3-(1,3-Benzoxazol-2-yl)-5-[(2-pyrrol-1-ylacetyl)amino]benzoic acid
CID 178315839
N-[(1S)-1-(1,3-benzoxazol-2-yl)ethyl]-1-methylpyrazol-4-amine
CID 99822895

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-yl)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]butanoic acid?
The IUPAC name of 4-(1,3-benzoxazol-2-yl)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]butanoic acid (CID 135985864) is 4-(1,3-benzoxazol-2-yl)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]butanoic acid.
What is the SMILES notation for 4-(1,3-benzoxazol-2-yl)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]butanoic acid?
The canonical SMILES for 4-(1,3-benzoxazol-2-yl)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]butanoic acid is O=C(O)CCC(c1nc2ccccc2o1)n1cc(/C=C/C(=O)NO)nn1.
What is the InChIKey of 4-(1,3-benzoxazol-2-yl)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]butanoic acid?
The InChIKey is KGRQWFFALKLRDK-FNORWQNLSA-N. The full InChI is InChI=1S/C16H15N5O5/c22-14(19-25)7-5-10-9-21(20-18-10)12(6-8-15(23)24)16-17-11-3-1-2-4-13(11)26-16/h1-5,7,9,12,25H,6,8H2,(H,19,22)(H,23,24)/b7-5+.
What are the key properties of 4-(1,3-benzoxazol-2-yl)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]butanoic acid?
4-(1,3-benzoxazol-2-yl)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]butanoic acid has a molecular weight of 357.33 g/mol, XLogP of 1.39, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-yl)-4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]triazol-1-yl]butanoic acid is sourced from PubChem (CID 135985864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).