3-(2,2,6-trimethyl-5-phenylmethoxy-4-propyl-3H-1-benzofuran-7-yl)propanenitrile

C24H29NO2 — CID 67752685

IUPAC3-(2,2,6-trimethyl-5-phenylmethoxy-4-propyl-3H-1-benzofuran-7-yl)propanenitrile
SMILESCCCc1c2c(c(CCC#N)c(C)c1OCc1ccccc1)OC(C)(C)C2
InChIInChI=1S/C24H29NO2/c1-5-10-20-21-15-24(3,4)27-23(21)19(13-9-14-25)17(2)22(20)26-16-18-11-7-6-8-12-18/h6-8,11-12H,5,9-10,13,15-16H2,1-4H3
InChIKeyUVXLOBQFNIGXCN-UHFFFAOYSA-N
MW363.50 g/mol
LogP5.70
Rot. Bonds7

About 3-(2,2,6-trimethyl-5-phenylmethoxy-4-propyl-3H-1-benzofuran-7-yl)propanenitrile

3-(2,2,6-trimethyl-5-phenylmethoxy-4-propyl-3H-1-benzofuran-7-yl)propanenitrile (PubChem CID 67752685) has the molecular formula C24H29NO2 and a molecular weight of 363.50 g/mol. Its IUPAC name is 3-(2,2,6-trimethyl-5-phenylmethoxy-4-propyl-3H-1-benzofuran-7-yl)propanenitrile.

Molecular Properties

Compound Name3-(2,2,6-trimethyl-5-phenylmethoxy-4-propyl-3H-1-benzofuran-7-yl)propanenitrile
PubChem CID67752685
Molecular FormulaC24H29NO2
Molecular Weight363.50 g/mol
Exact Mass363.22
IUPAC Name3-(2,2,6-trimethyl-5-phenylmethoxy-4-propyl-3H-1-benzofuran-7-yl)propanenitrile
SMILESCCCc1c2c(c(CCC#N)c(C)c1OCc1ccccc1)OC(C)(C)C2
InChIInChI=1S/C24H29NO2/c1-5-10-20-21-15-24(3,4)27-23(21)19(13-9-14-25)17(2)22(20)26-16-18-11-7-6-8-12-18/h6-8,11-12H,5,9-10,13,15-16H2,1-4H3
InChIKeyUVXLOBQFNIGXCN-UHFFFAOYSA-N
XLogP5.70
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.50
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,6-trimethyl-5-phenylmethoxy-4-propyl-3H-1-benzofuran-7-yl)propanenitrile?
The IUPAC name of 3-(2,2,6-trimethyl-5-phenylmethoxy-4-propyl-3H-1-benzofuran-7-yl)propanenitrile (CID 67752685) is 3-(2,2,6-trimethyl-5-phenylmethoxy-4-propyl-3H-1-benzofuran-7-yl)propanenitrile.
What is the SMILES notation for 3-(2,2,6-trimethyl-5-phenylmethoxy-4-propyl-3H-1-benzofuran-7-yl)propanenitrile?
The canonical SMILES for 3-(2,2,6-trimethyl-5-phenylmethoxy-4-propyl-3H-1-benzofuran-7-yl)propanenitrile is CCCc1c2c(c(CCC#N)c(C)c1OCc1ccccc1)OC(C)(C)C2.
What is the InChIKey of 3-(2,2,6-trimethyl-5-phenylmethoxy-4-propyl-3H-1-benzofuran-7-yl)propanenitrile?
The InChIKey is UVXLOBQFNIGXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO2/c1-5-10-20-21-15-24(3,4)27-23(21)19(13-9-14-25)17(2)22(20)26-16-18-11-7-6-8-12-18/h6-8,11-12H,5,9-10,13,15-16H2,1-4H3.
What are the key properties of 3-(2,2,6-trimethyl-5-phenylmethoxy-4-propyl-3H-1-benzofuran-7-yl)propanenitrile?
3-(2,2,6-trimethyl-5-phenylmethoxy-4-propyl-3H-1-benzofuran-7-yl)propanenitrile has a molecular weight of 363.50 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,6-trimethyl-5-phenylmethoxy-4-propyl-3H-1-benzofuran-7-yl)propanenitrile is sourced from PubChem (CID 67752685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).