3-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-5-methyl-4H-1,2-oxazole-5-carbonitrile

C21H25N3O4 — CID 69449901

IUPAC3-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-5-methyl-4H-1,2-oxazole-5-carbonitrile
SMILESCOc1ccc(C2=NOC(C)(C3=NOC(C)(C#N)C3)C2)cc1OC1CCCC1
InChIInChI=1S/C21H25N3O4/c1-20(13-22)12-19(24-27-20)21(2)11-16(23-28-21)14-8-9-17(25-3)18(10-14)26-15-6-4-5-7-15/h8-10,15H,4-7,11-12H2,1-3H3
InChIKeyHOYKCMHIYYOPGZ-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.96
Rot. Bonds5

About 3-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-5-methyl-4H-1,2-oxazole-5-carbonitrile

3-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-5-methyl-4H-1,2-oxazole-5-carbonitrile (PubChem CID 69449901) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 3-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-5-methyl-4H-1,2-oxazole-5-carbonitrile.

Molecular Properties

Compound Name3-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-5-methyl-4H-1,2-oxazole-5-carbonitrile
PubChem CID69449901
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name3-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-5-methyl-4H-1,2-oxazole-5-carbonitrile
SMILESCOc1ccc(C2=NOC(C)(C3=NOC(C)(C#N)C3)C2)cc1OC1CCCC1
InChIInChI=1S/C21H25N3O4/c1-20(13-22)12-19(24-27-20)21(2)11-16(23-28-21)14-8-9-17(25-3)18(10-14)26-15-6-4-5-7-15/h8-10,15H,4-7,11-12H2,1-3H3
InChIKeyHOYKCMHIYYOPGZ-UHFFFAOYSA-N
XLogP3.96
TPSA85.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
CID 86616262
methyl (5R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 10640392
4-[5-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]aniline
CID 11212688
3-(3-cyclopentyloxy-4-methoxyphenyl)-8-(2-piperidin-1-ylethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
CID 11690765
3-(3-cyclopentyloxy-4-methoxyphenyl)-7-methyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
CID 59550970
1-[5-acetyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-4H-1,2-oxazol-5-yl]propan-2-one
CID 59550966
[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 59550977
3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-N-[(1S)-1-phenylethyl]-4H-1,2-oxazole-5-carboxamide
CID 70093544
2-cyclopentyloxy-1-methoxy-4-(4-nitrophenyl)benzene
CID 18778842
N-[[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]methyl]-4-fluorobenzamide
CID 11339313
ethyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-(2-ethoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate
CID 59550971
1-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazole-5-carbonyl]-N-methylpyrrolidine-2-carboxamide
CID 11304954

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-5-methyl-4H-1,2-oxazole-5-carbonitrile?
The IUPAC name of 3-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-5-methyl-4H-1,2-oxazole-5-carbonitrile (CID 69449901) is 3-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-5-methyl-4H-1,2-oxazole-5-carbonitrile.
What is the SMILES notation for 3-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-5-methyl-4H-1,2-oxazole-5-carbonitrile?
The canonical SMILES for 3-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-5-methyl-4H-1,2-oxazole-5-carbonitrile is COc1ccc(C2=NOC(C)(C3=NOC(C)(C#N)C3)C2)cc1OC1CCCC1.
What is the InChIKey of 3-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-5-methyl-4H-1,2-oxazole-5-carbonitrile?
The InChIKey is HOYKCMHIYYOPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-20(13-22)12-19(24-27-20)21(2)11-16(23-28-21)14-8-9-17(25-3)18(10-14)26-15-6-4-5-7-15/h8-10,15H,4-7,11-12H2,1-3H3.
What are the key properties of 3-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-5-methyl-4H-1,2-oxazole-5-carbonitrile?
3-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-5-methyl-4H-1,2-oxazole-5-carbonitrile has a molecular weight of 383.45 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-5-methyl-4H-1,2-oxazole-5-carbonitrile is sourced from PubChem (CID 69449901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).