3-[5-(5-chloro-2-methoxyphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid

C18H16ClN3O4 — CID 118407717

IUPAC3-[5-(5-chloro-2-methoxyphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid
SMILESCOc1ccc(Cl)cc1-c1cncc(C(CC(=O)O)c2nnc(C)o2)c1
InChIInChI=1S/C18H16ClN3O4/c1-10-21-22-18(26-10)15(7-17(23)24)12-5-11(8-20-9-12)14-6-13(19)3-4-16(14)25-2/h3-6,8-9,15H,7H2,1-2H3,(H,23,24)
InChIKeyVVWQAQRYBOOMPY-UHFFFAOYSA-N
MW373.80 g/mol
LogP3.71
Rot. Bonds6

About 3-[5-(5-chloro-2-methoxyphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid

3-[5-(5-chloro-2-methoxyphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid (PubChem CID 118407717) has the molecular formula C18H16ClN3O4 and a molecular weight of 373.80 g/mol. Its IUPAC name is 3-[5-(5-chloro-2-methoxyphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[5-(5-chloro-2-methoxyphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid
PubChem CID118407717
Molecular FormulaC18H16ClN3O4
Molecular Weight373.80 g/mol
Exact Mass373.08
IUPAC Name3-[5-(5-chloro-2-methoxyphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid
SMILESCOc1ccc(Cl)cc1-c1cncc(C(CC(=O)O)c2nnc(C)o2)c1
InChIInChI=1S/C18H16ClN3O4/c1-10-21-22-18(26-10)15(7-17(23)24)12-5-11(8-20-9-12)14-6-13(19)3-4-16(14)25-2/h3-6,8-9,15H,7H2,1-2H3,(H,23,24)
InChIKeyVVWQAQRYBOOMPY-UHFFFAOYSA-N
XLogP3.71
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-chloro-2-methoxyphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid?
The IUPAC name of 3-[5-(5-chloro-2-methoxyphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid (CID 118407717) is 3-[5-(5-chloro-2-methoxyphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-[5-(5-chloro-2-methoxyphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid?
The canonical SMILES for 3-[5-(5-chloro-2-methoxyphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid is COc1ccc(Cl)cc1-c1cncc(C(CC(=O)O)c2nnc(C)o2)c1.
What is the InChIKey of 3-[5-(5-chloro-2-methoxyphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid?
The InChIKey is VVWQAQRYBOOMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4/c1-10-21-22-18(26-10)15(7-17(23)24)12-5-11(8-20-9-12)14-6-13(19)3-4-16(14)25-2/h3-6,8-9,15H,7H2,1-2H3,(H,23,24).
What are the key properties of 3-[5-(5-chloro-2-methoxyphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid?
3-[5-(5-chloro-2-methoxyphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid has a molecular weight of 373.80 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-chloro-2-methoxyphenyl)-3-pyridinyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid is sourced from PubChem (CID 118407717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).