2-[2-(3-phenylprop-2-ynoylamino)phenyl]acetic acid

C17H13NO3 — CID 62534943

IUPAC2-[2-(3-phenylprop-2-ynoylamino)phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1NC(=O)C#Cc1ccccc1
InChIInChI=1S/C17H13NO3/c19-16(11-10-13-6-2-1-3-7-13)18-15-9-5-4-8-14(15)12-17(20)21/h1-9H,12H2,(H,18,19)(H,20,21)
InChIKeyJZEJACSEGFJRTD-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.30
Rot. Bonds3

About 2-[2-(3-phenylprop-2-ynoylamino)phenyl]acetic acid

2-[2-(3-phenylprop-2-ynoylamino)phenyl]acetic acid (PubChem CID 62534943) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[2-(3-phenylprop-2-ynoylamino)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-phenylprop-2-ynoylamino)phenyl]acetic acid
PubChem CID62534943
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Name2-[2-(3-phenylprop-2-ynoylamino)phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1NC(=O)C#Cc1ccccc1
InChIInChI=1S/C17H13NO3/c19-16(11-10-13-6-2-1-3-7-13)18-15-9-5-4-8-14(15)12-17(20)21/h1-9H,12H2,(H,18,19)(H,20,21)
InChIKeyJZEJACSEGFJRTD-UHFFFAOYSA-N
XLogP2.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminophenyl)-3-phenylprop-2-ynamide
CID 43600037
N-(2-cyanophenyl)-3-phenylprop-2-ynamide
CID 6465612
N-(4-bromo-2-ethylphenyl)-3-phenylprop-2-ynamide
CID 81003933
methyl 2-(3-phenylprop-2-ynoylamino)benzoate
CID 6467561
3-phenyl-N-(2-sulfamoylphenyl)prop-2-ynamide
CID 61129572
3-hydroxy-4-(3-phenylprop-2-ynoylamino)benzoic acid
CID 60825032
N-(4-chloro-3-pyridinyl)-3-phenylprop-2-ynamide
CID 113253382
N-(4-bromo-2-fluorophenyl)-3-phenylprop-2-ynamide
CID 43246939
N-(2-bromo-5-chlorophenyl)-3-phenylprop-2-ynamide
CID 81271695
2-[2-(tert-butylcarbamoylamino)phenyl]acetic acid
CID 62535532
1,7-diphenylhepta-1,6-diyne-3,5-dione
CID 118147501
N-[2-(2-cyclohexylethynyl)phenyl]-3-phenylprop-2-ynamide
CID 11290358

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-phenylprop-2-ynoylamino)phenyl]acetic acid?
The IUPAC name of 2-[2-(3-phenylprop-2-ynoylamino)phenyl]acetic acid (CID 62534943) is 2-[2-(3-phenylprop-2-ynoylamino)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(3-phenylprop-2-ynoylamino)phenyl]acetic acid?
The canonical SMILES for 2-[2-(3-phenylprop-2-ynoylamino)phenyl]acetic acid is O=C(O)Cc1ccccc1NC(=O)C#Cc1ccccc1.
What is the InChIKey of 2-[2-(3-phenylprop-2-ynoylamino)phenyl]acetic acid?
The InChIKey is JZEJACSEGFJRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3/c19-16(11-10-13-6-2-1-3-7-13)18-15-9-5-4-8-14(15)12-17(20)21/h1-9H,12H2,(H,18,19)(H,20,21).
What are the key properties of 2-[2-(3-phenylprop-2-ynoylamino)phenyl]acetic acid?
2-[2-(3-phenylprop-2-ynoylamino)phenyl]acetic acid has a molecular weight of 279.30 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-phenylprop-2-ynoylamino)phenyl]acetic acid is sourced from PubChem (CID 62534943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).