2-[4-[(3-oxo-3-phenylpropyl)amino]phenoxy]acetic acid

C17H17NO4 — CID 146590896

IUPAC2-[4-[(3-oxo-3-phenylpropyl)amino]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(NCCC(=O)c2ccccc2)cc1
InChIInChI=1S/C17H17NO4/c19-16(13-4-2-1-3-5-13)10-11-18-14-6-8-15(9-7-14)22-12-17(20)21/h1-9,18H,10-12H2,(H,20,21)
InChIKeyMBENMOYMGFMBQH-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.83
Rot. Bonds8

About 2-[4-[(3-oxo-3-phenylpropyl)amino]phenoxy]acetic acid

2-[4-[(3-oxo-3-phenylpropyl)amino]phenoxy]acetic acid (PubChem CID 146590896) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-[4-[(3-oxo-3-phenylpropyl)amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-oxo-3-phenylpropyl)amino]phenoxy]acetic acid
PubChem CID146590896
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name2-[4-[(3-oxo-3-phenylpropyl)amino]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(NCCC(=O)c2ccccc2)cc1
InChIInChI=1S/C17H17NO4/c19-16(13-4-2-1-3-5-13)10-11-18-14-6-8-15(9-7-14)22-12-17(20)21/h1-9,18H,10-12H2,(H,20,21)
InChIKeyMBENMOYMGFMBQH-UHFFFAOYSA-N
XLogP2.83
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[(3-oxo-3-phenylpropyl)amino]benzonitrile
CID 94268936
3-anilino-1-(4-methoxyphenyl)propan-1-one
CID 766931
2-(4-benzamidophenoxy)acetic acid
CID 3830392
3-(4-ethylanilino)-1-phenylpropan-1-one
CID 17383220
2-(4-phenacyloxyphenoxy)-1-phenylethanone
CID 962120
1-(4-phenacyloxyphenyl)-3-phenylurea
CID 172640057
2-[4-[(3,5-dibenzamidobenzoyl)amino]phenoxy]acetic acid
CID 17172409
2-phenoxyacetic acid;titanium
CID 174896747
2-[4-(phenylcarbamoyl)phenoxy]acetic acid
CID 28762607
1-(4-bromophenyl)-3-(4-phenylanilino)propan-1-one
CID 602905
magnesium;hydride;2-phenoxyacetic acid
CID 173069745
2-[4-(2-aminoacetyl)phenoxy]acetic acid
CID 14536945

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-oxo-3-phenylpropyl)amino]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(3-oxo-3-phenylpropyl)amino]phenoxy]acetic acid (CID 146590896) is 2-[4-[(3-oxo-3-phenylpropyl)amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(3-oxo-3-phenylpropyl)amino]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(3-oxo-3-phenylpropyl)amino]phenoxy]acetic acid is O=C(O)COc1ccc(NCCC(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[4-[(3-oxo-3-phenylpropyl)amino]phenoxy]acetic acid?
The InChIKey is MBENMOYMGFMBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c19-16(13-4-2-1-3-5-13)10-11-18-14-6-8-15(9-7-14)22-12-17(20)21/h1-9,18H,10-12H2,(H,20,21).
What are the key properties of 2-[4-[(3-oxo-3-phenylpropyl)amino]phenoxy]acetic acid?
2-[4-[(3-oxo-3-phenylpropyl)amino]phenoxy]acetic acid has a molecular weight of 299.33 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-oxo-3-phenylpropyl)amino]phenoxy]acetic acid is sourced from PubChem (CID 146590896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).