3-[1-(3,4-dimethoxyphenyl)-3-(2-methylpyrrol-2-yl)pentan-3-yl]oxy-5-phenyl-1,2,4-oxadiazole

C26H29N3O4 — CID 56996564

IUPAC3-[1-(3,4-dimethoxyphenyl)-3-(2-methylpyrrol-2-yl)pentan-3-yl]oxy-5-phenyl-1,2,4-oxadiazole
SMILESCCC(CCc1ccc(OC)c(OC)c1)(Oc1noc(-c2ccccc2)n1)C1(C)C=CC=N1
InChIInChI=1S/C26H29N3O4/c1-5-26(25(2)15-9-17-27-25,16-14-19-12-13-21(30-3)22(18-19)31-4)32-24-28-23(33-29-24)20-10-7-6-8-11-20/h6-13,15,17-18H,5,14,16H2,1-4H3
InChIKeyXQHVPERQTIHEPD-UHFFFAOYSA-N
MW447.54 g/mol
LogP5.31
Rot. Bonds10

About 3-[1-(3,4-dimethoxyphenyl)-3-(2-methylpyrrol-2-yl)pentan-3-yl]oxy-5-phenyl-1,2,4-oxadiazole

3-[1-(3,4-dimethoxyphenyl)-3-(2-methylpyrrol-2-yl)pentan-3-yl]oxy-5-phenyl-1,2,4-oxadiazole (PubChem CID 56996564) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-[1-(3,4-dimethoxyphenyl)-3-(2-methylpyrrol-2-yl)pentan-3-yl]oxy-5-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[1-(3,4-dimethoxyphenyl)-3-(2-methylpyrrol-2-yl)pentan-3-yl]oxy-5-phenyl-1,2,4-oxadiazole
PubChem CID56996564
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name3-[1-(3,4-dimethoxyphenyl)-3-(2-methylpyrrol-2-yl)pentan-3-yl]oxy-5-phenyl-1,2,4-oxadiazole
SMILESCCC(CCc1ccc(OC)c(OC)c1)(Oc1noc(-c2ccccc2)n1)C1(C)C=CC=N1
InChIInChI=1S/C26H29N3O4/c1-5-26(25(2)15-9-17-27-25,16-14-19-12-13-21(30-3)22(18-19)31-4)32-24-28-23(33-29-24)20-10-7-6-8-11-20/h6-13,15,17-18H,5,14,16H2,1-4H3
InChIKeyXQHVPERQTIHEPD-UHFFFAOYSA-N
XLogP5.31
TPSA78.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)oxy]propan-1-amine;hydrochloride
CID 22902345
3-(3,4-dimethoxyphenyl)-5-(4-phenylphenyl)-1,2,4-oxadiazole
CID 8895210
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzenesulfonamide
CID 50837756
5-(3,4-dimethoxyphenyl)-3-propyl-1,2,4-oxadiazole
CID 768428
3-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine
CID 61326088
4-(3,3-dimethylhexyl)-1,2-dimethoxybenzene
CID 134479395
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide
CID 50838999
5-phenyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 4544688
N-[(3,4-dimethoxyphenyl)methyl]-N-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 134001018
4-(3,4-dimethoxyphenyl)-2-methylbutan-2-amine
CID 91666775
1-(3,4-dimethoxyphenyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 9058292
3-(3,4-dimethoxyphenyl)propyl-triphenylphosphanium iodide
CID 10940771

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dimethoxyphenyl)-3-(2-methylpyrrol-2-yl)pentan-3-yl]oxy-5-phenyl-1,2,4-oxadiazole?
The IUPAC name of 3-[1-(3,4-dimethoxyphenyl)-3-(2-methylpyrrol-2-yl)pentan-3-yl]oxy-5-phenyl-1,2,4-oxadiazole (CID 56996564) is 3-[1-(3,4-dimethoxyphenyl)-3-(2-methylpyrrol-2-yl)pentan-3-yl]oxy-5-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[1-(3,4-dimethoxyphenyl)-3-(2-methylpyrrol-2-yl)pentan-3-yl]oxy-5-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[1-(3,4-dimethoxyphenyl)-3-(2-methylpyrrol-2-yl)pentan-3-yl]oxy-5-phenyl-1,2,4-oxadiazole is CCC(CCc1ccc(OC)c(OC)c1)(Oc1noc(-c2ccccc2)n1)C1(C)C=CC=N1.
What is the InChIKey of 3-[1-(3,4-dimethoxyphenyl)-3-(2-methylpyrrol-2-yl)pentan-3-yl]oxy-5-phenyl-1,2,4-oxadiazole?
The InChIKey is XQHVPERQTIHEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-5-26(25(2)15-9-17-27-25,16-14-19-12-13-21(30-3)22(18-19)31-4)32-24-28-23(33-29-24)20-10-7-6-8-11-20/h6-13,15,17-18H,5,14,16H2,1-4H3.
What are the key properties of 3-[1-(3,4-dimethoxyphenyl)-3-(2-methylpyrrol-2-yl)pentan-3-yl]oxy-5-phenyl-1,2,4-oxadiazole?
3-[1-(3,4-dimethoxyphenyl)-3-(2-methylpyrrol-2-yl)pentan-3-yl]oxy-5-phenyl-1,2,4-oxadiazole has a molecular weight of 447.54 g/mol, XLogP of 5.31, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-dimethoxyphenyl)-3-(2-methylpyrrol-2-yl)pentan-3-yl]oxy-5-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 56996564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).