4-(5-chloro-1,3-benzoxazol-2-yl)butanoic acid

C11H10ClNO3 — CID 28930919

IUPAC4-(5-chloro-1,3-benzoxazol-2-yl)butanoic acid
SMILESO=C(O)CCCc1nc2cc(Cl)ccc2o1
InChIInChI=1S/C11H10ClNO3/c12-7-4-5-9-8(6-7)13-10(16-9)2-1-3-11(14)15/h4-6H,1-3H2,(H,14,15)
InChIKeyGZMAFZUDDMYJEC-UHFFFAOYSA-N
MW239.66 g/mol
LogP2.89
Rot. Bonds4

About 4-(5-chloro-1,3-benzoxazol-2-yl)butanoic acid

4-(5-chloro-1,3-benzoxazol-2-yl)butanoic acid (PubChem CID 28930919) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is 4-(5-chloro-1,3-benzoxazol-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(5-chloro-1,3-benzoxazol-2-yl)butanoic acid
PubChem CID28930919
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Name4-(5-chloro-1,3-benzoxazol-2-yl)butanoic acid
SMILESO=C(O)CCCc1nc2cc(Cl)ccc2o1
InChIInChI=1S/C11H10ClNO3/c12-7-4-5-9-8(6-7)13-10(16-9)2-1-3-11(14)15/h4-6H,1-3H2,(H,14,15)
InChIKeyGZMAFZUDDMYJEC-UHFFFAOYSA-N
XLogP2.89
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(6-chloro-1,3-benzoxazol-2-yl)propanoic acid
CID 81433022
2-butyl-5-chloro-1,3-benzoxazole
CID 3726019
4-(5-methylsulfonyl-1,3-benzoxazol-2-yl)butanoic acid
CID 81434264
5-chloro-2-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-1,3-benzoxazole
CID 827452
6-(1,3-benzoxazol-2-yl)hexanoic acid
CID 18979147
5-chloro-2-dec-9-enyl-1,3-benzoxazole
CID 25187211
3-(5-ethyl-1,3-benzoxazol-2-yl)propanoic acid
CID 79017178
3-(5-tert-butyl-1,3-benzoxazol-2-yl)propanoic acid
CID 43554566
3-(1,3-benzoxazol-2-yl)propanoic acid
CID 2474218
2-butyl-1,3-benzoxazole-5-carboxylic acid
CID 2763366
N-[[3-(aminomethyl)phenyl]methyl]-3-(5-chloro-1,3-benzoxazol-2-yl)propanamide
CID 102328619
2-bromo-1-(5-chloro-1,3-benzoxazol-2-yl)ethanone
CID 131191319

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-1,3-benzoxazol-2-yl)butanoic acid?
The IUPAC name of 4-(5-chloro-1,3-benzoxazol-2-yl)butanoic acid (CID 28930919) is 4-(5-chloro-1,3-benzoxazol-2-yl)butanoic acid.
What is the SMILES notation for 4-(5-chloro-1,3-benzoxazol-2-yl)butanoic acid?
The canonical SMILES for 4-(5-chloro-1,3-benzoxazol-2-yl)butanoic acid is O=C(O)CCCc1nc2cc(Cl)ccc2o1.
What is the InChIKey of 4-(5-chloro-1,3-benzoxazol-2-yl)butanoic acid?
The InChIKey is GZMAFZUDDMYJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3/c12-7-4-5-9-8(6-7)13-10(16-9)2-1-3-11(14)15/h4-6H,1-3H2,(H,14,15).
What are the key properties of 4-(5-chloro-1,3-benzoxazol-2-yl)butanoic acid?
4-(5-chloro-1,3-benzoxazol-2-yl)butanoic acid has a molecular weight of 239.66 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-1,3-benzoxazol-2-yl)butanoic acid is sourced from PubChem (CID 28930919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).