3-[4-[4-methoxy-3-(2-methylpropyl)phenyl]-3-(2-methylpropyl)phenyl]propanenitrile

C24H31NO — CID 22565253

IUPAC3-[4-[4-methoxy-3-(2-methylpropyl)phenyl]-3-(2-methylpropyl)phenyl]propanenitrile
SMILESCOc1ccc(-c2ccc(CCC#N)cc2CC(C)C)cc1CC(C)C
InChIInChI=1S/C24H31NO/c1-17(2)13-21-15-19(7-6-12-25)8-10-23(21)20-9-11-24(26-5)22(16-20)14-18(3)4/h8-11,15-18H,6-7,13-14H2,1-5H3
InChIKeyBPNWRSKCJVXFEW-UHFFFAOYSA-N
MW349.52 g/mol
LogP6.22
Rot. Bonds8

About 3-[4-[4-methoxy-3-(2-methylpropyl)phenyl]-3-(2-methylpropyl)phenyl]propanenitrile

3-[4-[4-methoxy-3-(2-methylpropyl)phenyl]-3-(2-methylpropyl)phenyl]propanenitrile (PubChem CID 22565253) has the molecular formula C24H31NO and a molecular weight of 349.52 g/mol. Its IUPAC name is 3-[4-[4-methoxy-3-(2-methylpropyl)phenyl]-3-(2-methylpropyl)phenyl]propanenitrile.

Molecular Properties

Compound Name3-[4-[4-methoxy-3-(2-methylpropyl)phenyl]-3-(2-methylpropyl)phenyl]propanenitrile
PubChem CID22565253
Molecular FormulaC24H31NO
Molecular Weight349.52 g/mol
Exact Mass349.24
IUPAC Name3-[4-[4-methoxy-3-(2-methylpropyl)phenyl]-3-(2-methylpropyl)phenyl]propanenitrile
SMILESCOc1ccc(-c2ccc(CCC#N)cc2CC(C)C)cc1CC(C)C
InChIInChI=1S/C24H31NO/c1-17(2)13-21-15-19(7-6-12-25)8-10-23(21)20-9-11-24(26-5)22(16-20)14-18(3)4/h8-11,15-18H,6-7,13-14H2,1-5H3
InChIKeyBPNWRSKCJVXFEW-UHFFFAOYSA-N
XLogP6.22
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.52
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-methoxy-4-(2-methylpropyl)phenyl]propanenitrile
CID 70814826
3-[4-[4-[4-hydroxy-3-(2-methylpropyl)phenyl]-3-propan-2-ylphenyl]-3-(2-methylpropyl)phenyl]propanenitrile
CID 22565239
4-(3-ethyl-4-methoxyphenyl)butanenitrile
CID 96657172
2-[2-methoxy-4-(2-methylpropyl)phenyl]acetonitrile
CID 54516875
3-(3-tert-butyl-4-methoxyphenyl)propanenitrile
CID 82471944
2-methoxy-1,4-bis(2-methylpropyl)benzene
CID 91036364
2-[(5-ethyl-2-methoxyphenyl)methyl]-3-methylbutanenitrile
CID 116931688
5-(4-methoxy-3-methylphenyl)pentanenitrile
CID 96657164
1-methoxy-2-(4-methoxy-3-propylphenyl)-4-propylbenzene
CID 45267390
4-(4-hydroxy-3-methoxyphenyl)butanenitrile
CID 53434569
methyl 3-[4-[4-[4-(2-methoxy-2-oxoethoxy)-3-(2-methylpropyl)phenyl]-3-(naphthalen-1-ylmethyl)phenyl]-3-(2-methylpropyl)phenyl]propanoate
CID 69129897
2-[(3-ethyl-4-methoxyphenyl)methyl]butanenitrile
CID 116931524

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-methoxy-3-(2-methylpropyl)phenyl]-3-(2-methylpropyl)phenyl]propanenitrile?
The IUPAC name of 3-[4-[4-methoxy-3-(2-methylpropyl)phenyl]-3-(2-methylpropyl)phenyl]propanenitrile (CID 22565253) is 3-[4-[4-methoxy-3-(2-methylpropyl)phenyl]-3-(2-methylpropyl)phenyl]propanenitrile.
What is the SMILES notation for 3-[4-[4-methoxy-3-(2-methylpropyl)phenyl]-3-(2-methylpropyl)phenyl]propanenitrile?
The canonical SMILES for 3-[4-[4-methoxy-3-(2-methylpropyl)phenyl]-3-(2-methylpropyl)phenyl]propanenitrile is COc1ccc(-c2ccc(CCC#N)cc2CC(C)C)cc1CC(C)C.
What is the InChIKey of 3-[4-[4-methoxy-3-(2-methylpropyl)phenyl]-3-(2-methylpropyl)phenyl]propanenitrile?
The InChIKey is BPNWRSKCJVXFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO/c1-17(2)13-21-15-19(7-6-12-25)8-10-23(21)20-9-11-24(26-5)22(16-20)14-18(3)4/h8-11,15-18H,6-7,13-14H2,1-5H3.
What are the key properties of 3-[4-[4-methoxy-3-(2-methylpropyl)phenyl]-3-(2-methylpropyl)phenyl]propanenitrile?
3-[4-[4-methoxy-3-(2-methylpropyl)phenyl]-3-(2-methylpropyl)phenyl]propanenitrile has a molecular weight of 349.52 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-methoxy-3-(2-methylpropyl)phenyl]-3-(2-methylpropyl)phenyl]propanenitrile is sourced from PubChem (CID 22565253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).