3-[3-[2-(hydroxymethyl)-6-methoxyphenyl]phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid

C20H20N2O5 — CID 121225131

IUPAC3-[3-[2-(hydroxymethyl)-6-methoxyphenyl]phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid
SMILESCOc1cccc(CO)c1-c1cccc(C(CC(=O)O)c2nnc(C)o2)c1
InChIInChI=1S/C20H20N2O5/c1-12-21-22-20(27-12)16(10-18(24)25)13-5-3-6-14(9-13)19-15(11-23)7-4-8-17(19)26-2/h3-9,16,23H,10-11H2,1-2H3,(H,24,25)
InChIKeyQWWWIWYSDOQFFQ-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.15
Rot. Bonds7

About 3-[3-[2-(hydroxymethyl)-6-methoxyphenyl]phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid

3-[3-[2-(hydroxymethyl)-6-methoxyphenyl]phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid (PubChem CID 121225131) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 3-[3-[2-(hydroxymethyl)-6-methoxyphenyl]phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-[2-(hydroxymethyl)-6-methoxyphenyl]phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid
PubChem CID121225131
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name3-[3-[2-(hydroxymethyl)-6-methoxyphenyl]phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid
SMILESCOc1cccc(CO)c1-c1cccc(C(CC(=O)O)c2nnc(C)o2)c1
InChIInChI=1S/C20H20N2O5/c1-12-21-22-20(27-12)16(10-18(24)25)13-5-3-6-14(9-13)19-15(11-23)7-4-8-17(19)26-2/h3-9,16,23H,10-11H2,1-2H3,(H,24,25)
InChIKeyQWWWIWYSDOQFFQ-UHFFFAOYSA-N
XLogP3.15
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(hydroxymethyl)-6-methoxyphenyl]phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid?
The IUPAC name of 3-[3-[2-(hydroxymethyl)-6-methoxyphenyl]phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid (CID 121225131) is 3-[3-[2-(hydroxymethyl)-6-methoxyphenyl]phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-[3-[2-(hydroxymethyl)-6-methoxyphenyl]phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid?
The canonical SMILES for 3-[3-[2-(hydroxymethyl)-6-methoxyphenyl]phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid is COc1cccc(CO)c1-c1cccc(C(CC(=O)O)c2nnc(C)o2)c1.
What is the InChIKey of 3-[3-[2-(hydroxymethyl)-6-methoxyphenyl]phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid?
The InChIKey is QWWWIWYSDOQFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-12-21-22-20(27-12)16(10-18(24)25)13-5-3-6-14(9-13)19-15(11-23)7-4-8-17(19)26-2/h3-9,16,23H,10-11H2,1-2H3,(H,24,25).
What are the key properties of 3-[3-[2-(hydroxymethyl)-6-methoxyphenyl]phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid?
3-[3-[2-(hydroxymethyl)-6-methoxyphenyl]phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid has a molecular weight of 368.39 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(hydroxymethyl)-6-methoxyphenyl]phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid is sourced from PubChem (CID 121225131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).