3-[5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]tetrazol-1-yl]propanenitrile

C26H27N5O2 — CID 54381916

IUPAC3-[5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]tetrazol-1-yl]propanenitrile
SMILESCOc1ccc(C(C#Cc2ccccc2)Cc2nnnn2CCC#N)cc1OC1CCCC1
InChIInChI=1S/C26H27N5O2/c1-32-24-15-14-21(18-25(24)33-23-10-5-6-11-23)22(13-12-20-8-3-2-4-9-20)19-26-28-29-30-31(26)17-7-16-27/h2-4,8-9,14-15,18,22-23H,5-7,10-11,17,19H2,1H3
InChIKeyVAMWIZDONUDFFD-UHFFFAOYSA-N
MW441.54 g/mol
LogP4.29
Rot. Bonds8

About 3-[5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]tetrazol-1-yl]propanenitrile

3-[5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]tetrazol-1-yl]propanenitrile (PubChem CID 54381916) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 3-[5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]tetrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]tetrazol-1-yl]propanenitrile
PubChem CID54381916
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name3-[5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]tetrazol-1-yl]propanenitrile
SMILESCOc1ccc(C(C#Cc2ccccc2)Cc2nnnn2CCC#N)cc1OC1CCCC1
InChIInChI=1S/C26H27N5O2/c1-32-24-15-14-21(18-25(24)33-23-10-5-6-11-23)22(13-12-20-8-3-2-4-9-20)19-26-28-29-30-31(26)17-7-16-27/h2-4,8-9,14-15,18,22-23H,5-7,10-11,17,19H2,1H3
InChIKeyVAMWIZDONUDFFD-UHFFFAOYSA-N
XLogP4.29
TPSA85.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-2H-tetrazole
CID 19349937
5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-methyl-1,2,4-thiadiazole
CID 54196783
2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-5-methyl-1,3-oxazole
CID 54104552
3-(3-cyclopentyloxy-4-methoxyphenyl)-N,N-dimethyl-5-phenylpent-4-ynamide
CID 54555142
N-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-oxobutanamide
CID 54216808
1-cyano-2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-(2-phenylethyl)guanidine
CID 54245505
1-cyano-3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-2-(pyridin-3-ylmethyl)guanidine
CID 54362221
5-[3-[(3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-methyl-1,3-oxazol-2-yl)but-1-ynyl]phenyl]-3-methyl-1,2,4-oxadiazole
CID 70065651
5-[4-[3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(4-methyl-1,3-oxazol-2-yl)but-1-ynyl]phenyl]-3-methyl-1,2,4-oxadiazole
CID 56988061
methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-dibenzo-p-dioxin-2-ylpent-4-ynoate
CID 19349943
2-cyclopentyloxy-1-methoxy-4-(1-phenylmethoxyethyl)benzene
CID 57236952
2-cyano-N-[3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-N'-methylethanimidamide
CID 91350902

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]tetrazol-1-yl]propanenitrile?
The IUPAC name of 3-[5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]tetrazol-1-yl]propanenitrile (CID 54381916) is 3-[5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]tetrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]tetrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]tetrazol-1-yl]propanenitrile is COc1ccc(C(C#Cc2ccccc2)Cc2nnnn2CCC#N)cc1OC1CCCC1.
What is the InChIKey of 3-[5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]tetrazol-1-yl]propanenitrile?
The InChIKey is VAMWIZDONUDFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-32-24-15-14-21(18-25(24)33-23-10-5-6-11-23)22(13-12-20-8-3-2-4-9-20)19-26-28-29-30-31(26)17-7-16-27/h2-4,8-9,14-15,18,22-23H,5-7,10-11,17,19H2,1H3.
What are the key properties of 3-[5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]tetrazol-1-yl]propanenitrile?
3-[5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]tetrazol-1-yl]propanenitrile has a molecular weight of 441.54 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]tetrazol-1-yl]propanenitrile is sourced from PubChem (CID 54381916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).