3-(5-chloro-6-cyclopropyloxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid

C13H12ClNO5 — CID 118174653

IUPAC3-(5-chloro-6-cyclopropyloxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
SMILESO=C(O)CCn1c(=O)oc2cc(OC3CC3)c(Cl)cc21
InChIInChI=1S/C13H12ClNO5/c14-8-5-9-11(6-10(8)19-7-1-2-7)20-13(18)15(9)4-3-12(16)17/h5-7H,1-4H2,(H,16,17)
InChIKeyAYXQPTCYJAJHBG-UHFFFAOYSA-N
MW297.69 g/mol
LogP2.26
Rot. Bonds5

About 3-(5-chloro-6-cyclopropyloxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid

3-(5-chloro-6-cyclopropyloxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid (PubChem CID 118174653) has the molecular formula C13H12ClNO5 and a molecular weight of 297.69 g/mol. Its IUPAC name is 3-(5-chloro-6-cyclopropyloxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-chloro-6-cyclopropyloxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
PubChem CID118174653
Molecular FormulaC13H12ClNO5
Molecular Weight297.69 g/mol
Exact Mass297.04
IUPAC Name3-(5-chloro-6-cyclopropyloxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
SMILESO=C(O)CCn1c(=O)oc2cc(OC3CC3)c(Cl)cc21
InChIInChI=1S/C13H12ClNO5/c14-8-5-9-11(6-10(8)19-7-1-2-7)20-13(18)15(9)4-3-12(16)17/h5-7H,1-4H2,(H,16,17)
InChIKeyAYXQPTCYJAJHBG-UHFFFAOYSA-N
XLogP2.26
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.69
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-6-cyclopropyloxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid?
The IUPAC name of 3-(5-chloro-6-cyclopropyloxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid (CID 118174653) is 3-(5-chloro-6-cyclopropyloxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid.
What is the SMILES notation for 3-(5-chloro-6-cyclopropyloxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid?
The canonical SMILES for 3-(5-chloro-6-cyclopropyloxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid is O=C(O)CCn1c(=O)oc2cc(OC3CC3)c(Cl)cc21.
What is the InChIKey of 3-(5-chloro-6-cyclopropyloxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid?
The InChIKey is AYXQPTCYJAJHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO5/c14-8-5-9-11(6-10(8)19-7-1-2-7)20-13(18)15(9)4-3-12(16)17/h5-7H,1-4H2,(H,16,17).
What are the key properties of 3-(5-chloro-6-cyclopropyloxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid?
3-(5-chloro-6-cyclopropyloxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid has a molecular weight of 297.69 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-6-cyclopropyloxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid is sourced from PubChem (CID 118174653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).