2-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetonitrile

C25H29NO2 — CID 11485672

IUPAC2-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetonitrile
SMILESCC1(C)CC(=C(c2ccc(O)cc2)c2ccc(OCC#N)cc2)CC(C)(C)C1
InChIInChI=1S/C25H29NO2/c1-24(2)15-20(16-25(3,4)17-24)23(18-5-9-21(27)10-6-18)19-7-11-22(12-8-19)28-14-13-26/h5-12,27H,14-17H2,1-4H3
InChIKeyAUJKPDOYKWKHRS-UHFFFAOYSA-N
MW375.51 g/mol
LogP6.33
Rot. Bonds4

About 2-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetonitrile

2-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetonitrile (PubChem CID 11485672) has the molecular formula C25H29NO2 and a molecular weight of 375.51 g/mol. Its IUPAC name is 2-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetonitrile
PubChem CID11485672
Molecular FormulaC25H29NO2
Molecular Weight375.51 g/mol
Exact Mass375.22
IUPAC Name2-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetonitrile
SMILESCC1(C)CC(=C(c2ccc(O)cc2)c2ccc(OCC#N)cc2)CC(C)(C)C1
InChIInChI=1S/C25H29NO2/c1-24(2)15-20(16-25(3,4)17-24)23(18-5-9-21(27)10-6-18)19-7-11-22(12-8-19)28-14-13-26/h5-12,27H,14-17H2,1-4H3
InChIKeyAUJKPDOYKWKHRS-UHFFFAOYSA-N
XLogP6.33
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.51
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetonitrile (CID 11485672) is 2-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetonitrile is CC1(C)CC(=C(c2ccc(O)cc2)c2ccc(OCC#N)cc2)CC(C)(C)C1.
What is the InChIKey of 2-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetonitrile?
The InChIKey is AUJKPDOYKWKHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO2/c1-24(2)15-20(16-25(3,4)17-24)23(18-5-9-21(27)10-6-18)19-7-11-22(12-8-19)28-14-13-26/h5-12,27H,14-17H2,1-4H3.
What are the key properties of 2-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetonitrile?
2-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetonitrile has a molecular weight of 375.51 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 11485672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).