3-[5-chloro-6-[(1R)-1-(5-methyl-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid

C18H17ClN2O4 — CID 121415130

IUPAC3-[5-chloro-6-[(1R)-1-(5-methyl-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid
SMILESCc1ccc([C@@H](C)Oc2cc3onc(CCC(=O)O)c3cc2Cl)nc1
InChIInChI=1S/C18H17ClN2O4/c1-10-3-4-14(20-9-10)11(2)24-17-8-16-12(7-13(17)19)15(21-25-16)5-6-18(22)23/h3-4,7-9,11H,5-6H2,1-2H3,(H,22,23)/t11-/m1/s1
InChIKeyJJYFYEMHHMSQAH-LLVKDONJSA-N
MW360.80 g/mol
LogP4.34
Rot. Bonds6

About 3-[5-chloro-6-[(1R)-1-(5-methyl-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid

3-[5-chloro-6-[(1R)-1-(5-methyl-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid (PubChem CID 121415130) has the molecular formula C18H17ClN2O4 and a molecular weight of 360.80 g/mol. Its IUPAC name is 3-[5-chloro-6-[(1R)-1-(5-methyl-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-6-[(1R)-1-(5-methyl-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid
PubChem CID121415130
Molecular FormulaC18H17ClN2O4
Molecular Weight360.80 g/mol
Exact Mass360.09
IUPAC Name3-[5-chloro-6-[(1R)-1-(5-methyl-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid
SMILESCc1ccc([C@@H](C)Oc2cc3onc(CCC(=O)O)c3cc2Cl)nc1
InChIInChI=1S/C18H17ClN2O4/c1-10-3-4-14(20-9-10)11(2)24-17-8-16-12(7-13(17)19)15(21-25-16)5-6-18(22)23/h3-4,7-9,11H,5-6H2,1-2H3,(H,22,23)/t11-/m1/s1
InChIKeyJJYFYEMHHMSQAH-LLVKDONJSA-N
XLogP4.34
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 54.34
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-[(1R)-1-(5-methyl-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid?
The IUPAC name of 3-[5-chloro-6-[(1R)-1-(5-methyl-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid (CID 121415130) is 3-[5-chloro-6-[(1R)-1-(5-methyl-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-chloro-6-[(1R)-1-(5-methyl-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-chloro-6-[(1R)-1-(5-methyl-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid is Cc1ccc([C@@H](C)Oc2cc3onc(CCC(=O)O)c3cc2Cl)nc1.
What is the InChIKey of 3-[5-chloro-6-[(1R)-1-(5-methyl-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid?
The InChIKey is JJYFYEMHHMSQAH-LLVKDONJSA-N. The full InChI is InChI=1S/C18H17ClN2O4/c1-10-3-4-14(20-9-10)11(2)24-17-8-16-12(7-13(17)19)15(21-25-16)5-6-18(22)23/h3-4,7-9,11H,5-6H2,1-2H3,(H,22,23)/t11-/m1/s1.
What are the key properties of 3-[5-chloro-6-[(1R)-1-(5-methyl-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid?
3-[5-chloro-6-[(1R)-1-(5-methyl-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid has a molecular weight of 360.80 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-6-[(1R)-1-(5-methyl-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid is sourced from PubChem (CID 121415130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).