2-(3-phenylpropyl)-1,3-benzoxazole-4-carboxylic acid

C17H15NO3 — CID 81339820

IUPAC2-(3-phenylpropyl)-1,3-benzoxazole-4-carboxylic acid
SMILESO=C(O)c1cccc2oc(CCCc3ccccc3)nc12
InChIInChI=1S/C17H15NO3/c19-17(20)13-9-5-10-14-16(13)18-15(21-14)11-4-8-12-6-2-1-3-7-12/h1-3,5-7,9-10H,4,8,11H2,(H,19,20)
InChIKeySNDMHYGDTUPOKE-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.70
Rot. Bonds5

About 2-(3-phenylpropyl)-1,3-benzoxazole-4-carboxylic acid

2-(3-phenylpropyl)-1,3-benzoxazole-4-carboxylic acid (PubChem CID 81339820) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-(3-phenylpropyl)-1,3-benzoxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-phenylpropyl)-1,3-benzoxazole-4-carboxylic acid
PubChem CID81339820
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name2-(3-phenylpropyl)-1,3-benzoxazole-4-carboxylic acid
SMILESO=C(O)c1cccc2oc(CCCc3ccccc3)nc12
InChIInChI=1S/C17H15NO3/c19-17(20)13-9-5-10-14-16(13)18-15(21-14)11-4-8-12-6-2-1-3-7-12/h1-3,5-7,9-10H,4,8,11H2,(H,19,20)
InChIKeySNDMHYGDTUPOKE-UHFFFAOYSA-N
XLogP3.70
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3-phenylpropyl)-1,3-benzoxazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylpropyl)-1,3-benzoxazole-4-carboxylic acid?
The IUPAC name of 2-(3-phenylpropyl)-1,3-benzoxazole-4-carboxylic acid (CID 81339820) is 2-(3-phenylpropyl)-1,3-benzoxazole-4-carboxylic acid.
What is the SMILES notation for 2-(3-phenylpropyl)-1,3-benzoxazole-4-carboxylic acid?
The canonical SMILES for 2-(3-phenylpropyl)-1,3-benzoxazole-4-carboxylic acid is O=C(O)c1cccc2oc(CCCc3ccccc3)nc12.
What is the InChIKey of 2-(3-phenylpropyl)-1,3-benzoxazole-4-carboxylic acid?
The InChIKey is SNDMHYGDTUPOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c19-17(20)13-9-5-10-14-16(13)18-15(21-14)11-4-8-12-6-2-1-3-7-12/h1-3,5-7,9-10H,4,8,11H2,(H,19,20).
What are the key properties of 2-(3-phenylpropyl)-1,3-benzoxazole-4-carboxylic acid?
2-(3-phenylpropyl)-1,3-benzoxazole-4-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylpropyl)-1,3-benzoxazole-4-carboxylic acid is sourced from PubChem (CID 81339820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).