2-[5-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3,4-oxadiazol-2-yl]acetic acid

C21H28N2O7 — CID 167036170

IUPAC2-[5-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3,4-oxadiazol-2-yl]acetic acid
SMILESCOc1cc(C(O)C(Cc2nnc(CC(=O)O)o2)OC2CCCC2)cc(OC)c1C
InChIInChI=1S/C21H28N2O7/c1-12-15(27-2)8-13(9-16(12)28-3)21(26)17(29-14-6-4-5-7-14)10-18-22-23-19(30-18)11-20(24)25/h8-9,14,17,21,26H,4-7,10-11H2,1-3H3,(H,24,25)
InChIKeyBVSHKSBUCCRAQD-UHFFFAOYSA-N
MW420.46 g/mol
LogP2.63
Rot. Bonds10

About 2-[5-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3,4-oxadiazol-2-yl]acetic acid

2-[5-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3,4-oxadiazol-2-yl]acetic acid (PubChem CID 167036170) has the molecular formula C21H28N2O7 and a molecular weight of 420.46 g/mol. Its IUPAC name is 2-[5-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3,4-oxadiazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3,4-oxadiazol-2-yl]acetic acid
PubChem CID167036170
Molecular FormulaC21H28N2O7
Molecular Weight420.46 g/mol
Exact Mass420.19
IUPAC Name2-[5-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3,4-oxadiazol-2-yl]acetic acid
SMILESCOc1cc(C(O)C(Cc2nnc(CC(=O)O)o2)OC2CCCC2)cc(OC)c1C
InChIInChI=1S/C21H28N2O7/c1-12-15(27-2)8-13(9-16(12)28-3)21(26)17(29-14-6-4-5-7-14)10-18-22-23-19(30-18)11-20(24)25/h8-9,14,17,21,26H,4-7,10-11H2,1-3H3,(H,24,25)
InChIKeyBVSHKSBUCCRAQD-UHFFFAOYSA-N
XLogP2.63
TPSA124.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3,4-oxadiazol-2-yl]acetic acid?
The IUPAC name of 2-[5-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3,4-oxadiazol-2-yl]acetic acid (CID 167036170) is 2-[5-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3,4-oxadiazol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3,4-oxadiazol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3,4-oxadiazol-2-yl]acetic acid is COc1cc(C(O)C(Cc2nnc(CC(=O)O)o2)OC2CCCC2)cc(OC)c1C.
What is the InChIKey of 2-[5-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3,4-oxadiazol-2-yl]acetic acid?
The InChIKey is BVSHKSBUCCRAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O7/c1-12-15(27-2)8-13(9-16(12)28-3)21(26)17(29-14-6-4-5-7-14)10-18-22-23-19(30-18)11-20(24)25/h8-9,14,17,21,26H,4-7,10-11H2,1-3H3,(H,24,25).
What are the key properties of 2-[5-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3,4-oxadiazol-2-yl]acetic acid?
2-[5-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3,4-oxadiazol-2-yl]acetic acid has a molecular weight of 420.46 g/mol, XLogP of 2.63, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-1,3,4-oxadiazol-2-yl]acetic acid is sourced from PubChem (CID 167036170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).