4-[4-[azido(phenyl)methyl]phenyl]butanoic acid

C17H17N3O2 — CID 10732631

IUPAC4-[4-[azido(phenyl)methyl]phenyl]butanoic acid
SMILES[N-]=[N+]=NC(c1ccccc1)c1ccc(CCCC(=O)O)cc1
InChIInChI=1S/C17H17N3O2/c18-20-19-17(14-6-2-1-3-7-14)15-11-9-13(10-12-15)5-4-8-16(21)22/h1-3,6-7,9-12,17H,4-5,8H2,(H,21,22)
InChIKeyLNCJKBDQPBAKJD-UHFFFAOYSA-N
MW295.34 g/mol
LogP4.49
Rot. Bonds7

About 4-[4-[azido(phenyl)methyl]phenyl]butanoic acid

4-[4-[azido(phenyl)methyl]phenyl]butanoic acid (PubChem CID 10732631) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-[4-[azido(phenyl)methyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[azido(phenyl)methyl]phenyl]butanoic acid
PubChem CID10732631
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name4-[4-[azido(phenyl)methyl]phenyl]butanoic acid
SMILES[N-]=[N+]=NC(c1ccccc1)c1ccc(CCCC(=O)O)cc1
InChIInChI=1S/C17H17N3O2/c18-20-19-17(14-6-2-1-3-7-14)15-11-9-13(10-12-15)5-4-8-16(21)22/h1-3,6-7,9-12,17H,4-5,8H2,(H,21,22)
InChIKeyLNCJKBDQPBAKJD-UHFFFAOYSA-N
XLogP4.49
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

methyl 4-[4-[(R)-azido(phenyl)methyl]phenyl]butanoate
CID 10733679
methyl 4-[4-[azido-(3-fluorophenyl)methyl]phenyl]butanoate
CID 10639906
methyl 4-[4-[azido-(4-fluorophenyl)methyl]phenyl]butanoate
CID 10592303
3-azido-6-phenylhexanoic acid
CID 139971707
methyl 4-[4-(1-azidopropyl)phenyl]butanoate
CID 10635156
3-[azido(phenyl)methyl]benzoic acid
CID 71093139
8-(4-azidophenyl)octanoic acid
CID 91667077
4-(4-diphenylphosphanylphenyl)butanoic acid
CID 19809583
15-phenylpentadecanoic acid
CID 2737151
4-[4-(1-aminopropan-2-yl)phenyl]butanoic acid
CID 57275186
(5R)-5-(4-butylphenyl)-5-hydroxypentanoic acid
CID 28931398
4-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]butanoic acid
CID 171862895

Frequently Asked Questions

What is the IUPAC name of 4-[4-[azido(phenyl)methyl]phenyl]butanoic acid?
The IUPAC name of 4-[4-[azido(phenyl)methyl]phenyl]butanoic acid (CID 10732631) is 4-[4-[azido(phenyl)methyl]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[azido(phenyl)methyl]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[azido(phenyl)methyl]phenyl]butanoic acid is [N-]=[N+]=NC(c1ccccc1)c1ccc(CCCC(=O)O)cc1.
What is the InChIKey of 4-[4-[azido(phenyl)methyl]phenyl]butanoic acid?
The InChIKey is LNCJKBDQPBAKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c18-20-19-17(14-6-2-1-3-7-14)15-11-9-13(10-12-15)5-4-8-16(21)22/h1-3,6-7,9-12,17H,4-5,8H2,(H,21,22).
What are the key properties of 4-[4-[azido(phenyl)methyl]phenyl]butanoic acid?
4-[4-[azido(phenyl)methyl]phenyl]butanoic acid has a molecular weight of 295.34 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[azido(phenyl)methyl]phenyl]butanoic acid is sourced from PubChem (CID 10732631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).