2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-5-methyl-1,3-oxazole

C26H27NO3 — CID 54104552

IUPAC2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-5-methyl-1,3-oxazole
SMILESCOc1ccc(C(C#Cc2ccccc2)Cc2ncc(C)o2)cc1OC1CCCC1
InChIInChI=1S/C26H27NO3/c1-19-18-27-26(29-19)17-22(13-12-20-8-4-3-5-9-20)21-14-15-24(28-2)25(16-21)30-23-10-6-7-11-23/h3-5,8-9,14-16,18,22-23H,6-7,10-11,17H2,1-2H3
InChIKeyNCVDJCVYAOMRED-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.69
Rot. Bonds6

About 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-5-methyl-1,3-oxazole

2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-5-methyl-1,3-oxazole (PubChem CID 54104552) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-5-methyl-1,3-oxazole.

Molecular Properties

Compound Name2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-5-methyl-1,3-oxazole
PubChem CID54104552
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-5-methyl-1,3-oxazole
SMILESCOc1ccc(C(C#Cc2ccccc2)Cc2ncc(C)o2)cc1OC1CCCC1
InChIInChI=1S/C26H27NO3/c1-19-18-27-26(29-19)17-22(13-12-20-8-4-3-5-9-20)21-14-15-24(28-2)25(16-21)30-23-10-6-7-11-23/h3-5,8-9,14-16,18,22-23H,6-7,10-11,17H2,1-2H3
InChIKeyNCVDJCVYAOMRED-UHFFFAOYSA-N
XLogP5.69
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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]-3-methyl-1,2,4-thiadiazole
CID 54196783
5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-2H-tetrazole
CID 19349937
3-(3-cyclopentyloxy-4-methoxyphenyl)-N,N-dimethyl-5-phenylpent-4-ynamide
CID 54555142
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
3-[5-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]tetrazol-1-yl]propanenitrile
CID 54381916
N-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-oxobutanamide
CID 54216808
methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-dibenzo-p-dioxin-2-ylpent-4-ynoate
CID 19349943
1-cyano-3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-2-(pyridin-3-ylmethyl)guanidine
CID 54362221
1-cyano-2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-3-(2-phenylethyl)guanidine
CID 54245505
2-cyclopentyloxy-1-methoxy-4-(1-phenylmethoxyethyl)benzene
CID 57236952
2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylacetaldehyde
CID 102162287

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-5-methyl-1,3-oxazole?
The IUPAC name of 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-5-methyl-1,3-oxazole (CID 54104552) is 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-5-methyl-1,3-oxazole.
What is the SMILES notation for 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-5-methyl-1,3-oxazole?
The canonical SMILES for 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-5-methyl-1,3-oxazole is COc1ccc(C(C#Cc2ccccc2)Cc2ncc(C)o2)cc1OC1CCCC1.
What is the InChIKey of 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-5-methyl-1,3-oxazole?
The InChIKey is NCVDJCVYAOMRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3/c1-19-18-27-26(29-19)17-22(13-12-20-8-4-3-5-9-20)21-14-15-24(28-2)25(16-21)30-23-10-6-7-11-23/h3-5,8-9,14-16,18,22-23H,6-7,10-11,17H2,1-2H3.
What are the key properties of 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-5-methyl-1,3-oxazole?
2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-5-methyl-1,3-oxazole has a molecular weight of 401.51 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenylbut-3-ynyl]-5-methyl-1,3-oxazole is sourced from PubChem (CID 54104552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).