3-methyl-5-[2-(4-pentan-2-yloxyphenyl)propan-2-yl]-2-propoxybenzonitrile

C25H33NO2 — CID 166090976

IUPAC3-methyl-5-[2-(4-pentan-2-yloxyphenyl)propan-2-yl]-2-propoxybenzonitrile
SMILESCCCOc1c(C)cc(C(C)(C)c2ccc(OC(C)CCC)cc2)cc1C#N
InChIInChI=1S/C25H33NO2/c1-7-9-19(4)28-23-12-10-21(11-13-23)25(5,6)22-15-18(3)24(27-14-8-2)20(16-22)17-26/h10-13,15-16,19H,7-9,14H2,1-6H3
InChIKeyBBFJHEVFBFYSIX-UHFFFAOYSA-N
MW379.54 g/mol
LogP6.55
Rot. Bonds9

About 3-methyl-5-[2-(4-pentan-2-yloxyphenyl)propan-2-yl]-2-propoxybenzonitrile

3-methyl-5-[2-(4-pentan-2-yloxyphenyl)propan-2-yl]-2-propoxybenzonitrile (PubChem CID 166090976) has the molecular formula C25H33NO2 and a molecular weight of 379.54 g/mol. Its IUPAC name is 3-methyl-5-[2-(4-pentan-2-yloxyphenyl)propan-2-yl]-2-propoxybenzonitrile.

Molecular Properties

Compound Name3-methyl-5-[2-(4-pentan-2-yloxyphenyl)propan-2-yl]-2-propoxybenzonitrile
PubChem CID166090976
Molecular FormulaC25H33NO2
Molecular Weight379.54 g/mol
Exact Mass379.25
IUPAC Name3-methyl-5-[2-(4-pentan-2-yloxyphenyl)propan-2-yl]-2-propoxybenzonitrile
SMILESCCCOc1c(C)cc(C(C)(C)c2ccc(OC(C)CCC)cc2)cc1C#N
InChIInChI=1S/C25H33NO2/c1-7-9-19(4)28-23-12-10-21(11-13-23)25(5,6)22-15-18(3)24(27-14-8-2)20(16-22)17-26/h10-13,15-16,19H,7-9,14H2,1-6H3
InChIKeyBBFJHEVFBFYSIX-UHFFFAOYSA-N
XLogP6.55
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[1-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]ethyl]-1,3-oxazol-2-yl]methanesulfonamide
CID 158536684
1-butan-2-yloxy-4-[2-(4-butoxyphenyl)propan-2-yl]benzene
CID 70880864
3-chloro-5-[2-[4-[[3-(2-methylsulfonylethyl)-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]-2-propoxybenzonitrile
CID 167694017
3-chloro-5-[2-[4-[[6-(methylsulfonylmethyl)-2-pyridinyl]methoxy]phenyl]propan-2-yl]-2-propoxybenzonitrile
CID 159547442
N-[4-[(1R)-1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-2-bicyclo[2.1.1]hexanyl]methanesulfonamide
CID 167231963
N-[5-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylpyrimidin-2-yl]methanesulfonamide
CID 167651711
N-[4-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-N-methylmethanesulfonamide
CID 158654846
4-methyl-2-pentan-2-yloxybenzonitrile
CID 102981671
N-[2-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide
CID 159299094
3-chloro-5-[2-(4-ethoxyphenyl)propan-2-yl]-2-hydroxybenzonitrile
CID 155702096
3-(2-methyl-4-pentan-2-yloxyphenyl)prop-2-yn-1-amine
CID 107885433
5-tert-butyl-3-nitro-2-propoxybenzonitrile
CID 100586417

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[2-(4-pentan-2-yloxyphenyl)propan-2-yl]-2-propoxybenzonitrile?
The IUPAC name of 3-methyl-5-[2-(4-pentan-2-yloxyphenyl)propan-2-yl]-2-propoxybenzonitrile (CID 166090976) is 3-methyl-5-[2-(4-pentan-2-yloxyphenyl)propan-2-yl]-2-propoxybenzonitrile.
What is the SMILES notation for 3-methyl-5-[2-(4-pentan-2-yloxyphenyl)propan-2-yl]-2-propoxybenzonitrile?
The canonical SMILES for 3-methyl-5-[2-(4-pentan-2-yloxyphenyl)propan-2-yl]-2-propoxybenzonitrile is CCCOc1c(C)cc(C(C)(C)c2ccc(OC(C)CCC)cc2)cc1C#N.
What is the InChIKey of 3-methyl-5-[2-(4-pentan-2-yloxyphenyl)propan-2-yl]-2-propoxybenzonitrile?
The InChIKey is BBFJHEVFBFYSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO2/c1-7-9-19(4)28-23-12-10-21(11-13-23)25(5,6)22-15-18(3)24(27-14-8-2)20(16-22)17-26/h10-13,15-16,19H,7-9,14H2,1-6H3.
What are the key properties of 3-methyl-5-[2-(4-pentan-2-yloxyphenyl)propan-2-yl]-2-propoxybenzonitrile?
3-methyl-5-[2-(4-pentan-2-yloxyphenyl)propan-2-yl]-2-propoxybenzonitrile has a molecular weight of 379.54 g/mol, XLogP of 6.55, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[2-(4-pentan-2-yloxyphenyl)propan-2-yl]-2-propoxybenzonitrile is sourced from PubChem (CID 166090976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).