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

C17H14Cl2N2O5 — CID 118174663

IUPAC3-[5-chloro-6-[(1R)-1-(5-chloro-2-pyridinyl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid
SMILESC[C@@H](Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl)c1ccc(Cl)cn1
InChIInChI=1S/C17H14Cl2N2O5/c1-9(12-3-2-10(18)8-20-12)25-14-7-15-13(6-11(14)19)21(17(24)26-15)5-4-16(22)23/h2-3,6-9H,4-5H2,1H3,(H,22,23)/t9-/m1/s1
InChIKeyKLSVQSBBWJOTAB-SECBINFHSA-N
MW397.21 g/mol
LogP3.91
Rot. Bonds6

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

3-[5-chloro-6-[(1R)-1-(5-chloro-2-pyridinyl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid (PubChem CID 118174663) has the molecular formula C17H14Cl2N2O5 and a molecular weight of 397.21 g/mol. Its IUPAC name is 3-[5-chloro-6-[(1R)-1-(5-chloro-2-pyridinyl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-6-[(1R)-1-(5-chloro-2-pyridinyl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid
PubChem CID118174663
Molecular FormulaC17H14Cl2N2O5
Molecular Weight397.21 g/mol
Exact Mass396.03
IUPAC Name3-[5-chloro-6-[(1R)-1-(5-chloro-2-pyridinyl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid
SMILESC[C@@H](Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl)c1ccc(Cl)cn1
InChIInChI=1S/C17H14Cl2N2O5/c1-9(12-3-2-10(18)8-20-12)25-14-7-15-13(6-11(14)19)21(17(24)26-15)5-4-16(22)23/h2-3,6-9H,4-5H2,1H3,(H,22,23)/t9-/m1/s1
InChIKeyKLSVQSBBWJOTAB-SECBINFHSA-N
XLogP3.91
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.21
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-6-[(1R)-1-(5-chloro-2-pyridinyl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid?
The IUPAC name of 3-[5-chloro-6-[(1R)-1-(5-chloro-2-pyridinyl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid (CID 118174663) is 3-[5-chloro-6-[(1R)-1-(5-chloro-2-pyridinyl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-chloro-6-[(1R)-1-(5-chloro-2-pyridinyl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-chloro-6-[(1R)-1-(5-chloro-2-pyridinyl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid is C[C@@H](Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl)c1ccc(Cl)cn1.
What is the InChIKey of 3-[5-chloro-6-[(1R)-1-(5-chloro-2-pyridinyl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid?
The InChIKey is KLSVQSBBWJOTAB-SECBINFHSA-N. The full InChI is InChI=1S/C17H14Cl2N2O5/c1-9(12-3-2-10(18)8-20-12)25-14-7-15-13(6-11(14)19)21(17(24)26-15)5-4-16(22)23/h2-3,6-9H,4-5H2,1H3,(H,22,23)/t9-/m1/s1.
What are the key properties of 3-[5-chloro-6-[(1R)-1-(5-chloro-2-pyridinyl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid?
3-[5-chloro-6-[(1R)-1-(5-chloro-2-pyridinyl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid has a molecular weight of 397.21 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-6-[(1R)-1-(5-chloro-2-pyridinyl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid is sourced from PubChem (CID 118174663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).