3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-hydroxymethyl]benzonitrile

C26H25NO4 — CID 66699549

IUPAC3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-hydroxymethyl]benzonitrile
SMILESCCCc1c(OCc2ccc(C(O)c3cccc(C#N)c3)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C26H25NO4/c1-3-5-23-24(13-12-22(17(2)28)26(23)30)31-16-18-8-10-20(11-9-18)25(29)21-7-4-6-19(14-21)15-27/h4,6-14,25,29-30H,3,5,16H2,1-2H3
InChIKeyFKTQMVSQZWDEIT-UHFFFAOYSA-N
MW415.49 g/mol
LogP5.08
Rot. Bonds8

About 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-hydroxymethyl]benzonitrile

3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-hydroxymethyl]benzonitrile (PubChem CID 66699549) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-hydroxymethyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-hydroxymethyl]benzonitrile
PubChem CID66699549
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Name3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-hydroxymethyl]benzonitrile
SMILESCCCc1c(OCc2ccc(C(O)c3cccc(C#N)c3)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C26H25NO4/c1-3-5-23-24(13-12-22(17(2)28)26(23)30)31-16-18-8-10-20(11-9-18)25(29)21-7-4-6-19(14-21)15-27/h4,6-14,25,29-30H,3,5,16H2,1-2H3
InChIKeyFKTQMVSQZWDEIT-UHFFFAOYSA-N
XLogP5.08
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]anilino]methyl]benzonitrile
CID 66699598
3-[hydroxy-[4-[(3-hydroxy-4-propanoylbenzene-2-id-1-yl)oxymethyl]phenyl]methyl]benzonitrile;uranium
CID 163899031
3-[1-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]ethenyl]benzonitrile;3-[1-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]ethenyl]benzonitrile
CID 158824847
3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]propyl thiocyanate
CID 13368612
6-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-carbonitrile
CID 59599579
3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]-hydroxymethyl]benzonitrile
CID 66699502
2-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-carbonitrile
CID 59599533
1-[4-[[4-(3-bromopropyl)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 13368603
3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-methoxymethyl]-N,N'-diaminobenzenecarboximidamide
CID 163601401
1-[4-[(2-chloro-4-pyridinyl)methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 59599539
1-[4-[[3-(4-aminophenoxy)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 89089146
4-[(E)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)prop-1-enyl]benzonitrile
CID 13458140

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-hydroxymethyl]benzonitrile?
The IUPAC name of 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-hydroxymethyl]benzonitrile (CID 66699549) is 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-hydroxymethyl]benzonitrile.
What is the SMILES notation for 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-hydroxymethyl]benzonitrile?
The canonical SMILES for 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-hydroxymethyl]benzonitrile is CCCc1c(OCc2ccc(C(O)c3cccc(C#N)c3)cc2)ccc(C(C)=O)c1O.
What is the InChIKey of 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-hydroxymethyl]benzonitrile?
The InChIKey is FKTQMVSQZWDEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4/c1-3-5-23-24(13-12-22(17(2)28)26(23)30)31-16-18-8-10-20(11-9-18)25(29)21-7-4-6-19(14-21)15-27/h4,6-14,25,29-30H,3,5,16H2,1-2H3.
What are the key properties of 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-hydroxymethyl]benzonitrile?
3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-hydroxymethyl]benzonitrile has a molecular weight of 415.49 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-hydroxymethyl]benzonitrile is sourced from PubChem (CID 66699549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).