4-[4-(4-azido-1,2-dihydroxybutyl)phenyl]-4-oxobutanoic acid

C14H17N3O5 — CID 171880417

IUPAC4-[4-(4-azido-1,2-dihydroxybutyl)phenyl]-4-oxobutanoic acid
SMILES[N-]=[N+]=NCCC(O)C(O)c1ccc(C(=O)CCC(=O)O)cc1
InChIInChI=1S/C14H17N3O5/c15-17-16-8-7-12(19)14(22)10-3-1-9(2-4-10)11(18)5-6-13(20)21/h1-4,12,14,19,22H,5-8H2,(H,20,21)
InChIKeySAXUOTNEPOUJJE-UHFFFAOYSA-N
MW307.31 g/mol
LogP1.83
Rot. Bonds9

About 4-[4-(4-azido-1,2-dihydroxybutyl)phenyl]-4-oxobutanoic acid

4-[4-(4-azido-1,2-dihydroxybutyl)phenyl]-4-oxobutanoic acid (PubChem CID 171880417) has the molecular formula C14H17N3O5 and a molecular weight of 307.31 g/mol. Its IUPAC name is 4-[4-(4-azido-1,2-dihydroxybutyl)phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(4-azido-1,2-dihydroxybutyl)phenyl]-4-oxobutanoic acid
PubChem CID171880417
Molecular FormulaC14H17N3O5
Molecular Weight307.31 g/mol
Exact Mass307.12
IUPAC Name4-[4-(4-azido-1,2-dihydroxybutyl)phenyl]-4-oxobutanoic acid
SMILES[N-]=[N+]=NCCC(O)C(O)c1ccc(C(=O)CCC(=O)O)cc1
InChIInChI=1S/C14H17N3O5/c15-17-16-8-7-12(19)14(22)10-3-1-9(2-4-10)11(18)5-6-13(20)21/h1-4,12,14,19,22H,5-8H2,(H,20,21)
InChIKeySAXUOTNEPOUJJE-UHFFFAOYSA-N
XLogP1.83
TPSA143.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-oxo-4-[4-(1,2,3-trihydroxypropyl)phenyl]butanoic acid
CID 170818789
4-azido-1-(4-sulfanylphenyl)butane-1,2-diol
CID 171878886
4-azido-1-(4-ethynylphenyl)butane-1,2-diol
CID 171879017
4-(4-azido-1,2-dihydroxybutyl)benzenesulfonyl fluoride
CID 171879781
2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoic acid
CID 171879916
5-(4-azido-1,2-dihydroxybutyl)-1-benzofuran-2-carboxylic acid
CID 171880277
4-[4-(3-amino-1,2-dihydroxy-3-oxopropyl)phenyl]-4-oxobutanoic acid
CID 171869115
4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzoic acid
CID 171880076
2-[4-(4-azido-1,2-dihydroxybutyl)thiophen-2-yl]acetic acid
CID 171879317
2-[4-(3-azido-1,2-dihydroxypropyl)phenyl]acetic acid
CID 170826324
4-azido-1-(4-chloro-3-hydroxyphenyl)butane-1,2-diol
CID 171879070
1-[2-amino-5-(4-azido-1,2-dihydroxybutyl)phenyl]ethanone
CID 171879950

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-azido-1,2-dihydroxybutyl)phenyl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(4-azido-1,2-dihydroxybutyl)phenyl]-4-oxobutanoic acid (CID 171880417) is 4-[4-(4-azido-1,2-dihydroxybutyl)phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(4-azido-1,2-dihydroxybutyl)phenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(4-azido-1,2-dihydroxybutyl)phenyl]-4-oxobutanoic acid is [N-]=[N+]=NCCC(O)C(O)c1ccc(C(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[4-(4-azido-1,2-dihydroxybutyl)phenyl]-4-oxobutanoic acid?
The InChIKey is SAXUOTNEPOUJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5/c15-17-16-8-7-12(19)14(22)10-3-1-9(2-4-10)11(18)5-6-13(20)21/h1-4,12,14,19,22H,5-8H2,(H,20,21).
What are the key properties of 4-[4-(4-azido-1,2-dihydroxybutyl)phenyl]-4-oxobutanoic acid?
4-[4-(4-azido-1,2-dihydroxybutyl)phenyl]-4-oxobutanoic acid has a molecular weight of 307.31 g/mol, XLogP of 1.83, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-azido-1,2-dihydroxybutyl)phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 171880417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).