2-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-2-ethylbutanoic acid

C14H16ClNO3 — CID 81434287

IUPAC2-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(Cc1nc2ccc(Cl)cc2o1)C(=O)O
InChIInChI=1S/C14H16ClNO3/c1-3-14(4-2,13(17)18)8-12-16-10-6-5-9(15)7-11(10)19-12/h5-7H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyGGMXIFXZGMFICM-UHFFFAOYSA-N
MW281.74 g/mol
LogP3.91
Rot. Bonds5

About 2-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-2-ethylbutanoic acid

2-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-2-ethylbutanoic acid (PubChem CID 81434287) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is 2-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-2-ethylbutanoic acid
PubChem CID81434287
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name2-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(Cc1nc2ccc(Cl)cc2o1)C(=O)O
InChIInChI=1S/C14H16ClNO3/c1-3-14(4-2,13(17)18)8-12-16-10-6-5-9(15)7-11(10)19-12/h5-7H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyGGMXIFXZGMFICM-UHFFFAOYSA-N
XLogP3.91
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-2-ethylbutanoic 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-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-2-ethylbutanoic acid (CID 81434287) is 2-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-2-ethylbutanoic acid is CCC(CC)(Cc1nc2ccc(Cl)cc2o1)C(=O)O.
What is the InChIKey of 2-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-2-ethylbutanoic acid?
The InChIKey is GGMXIFXZGMFICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-3-14(4-2,13(17)18)8-12-16-10-6-5-9(15)7-11(10)19-12/h5-7H,3-4,8H2,1-2H3,(H,17,18).
What are the key properties of 2-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-2-ethylbutanoic acid?
2-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-2-ethylbutanoic acid has a molecular weight of 281.74 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 81434287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).