4-[(E)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)prop-1-enyl]benzonitrile

C21H21NO3 — CID 13458140

IUPAC4-[(E)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)prop-1-enyl]benzonitrile
SMILESCCCc1c(OC/C=C/c2ccc(C#N)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C21H21NO3/c1-3-5-19-20(12-11-18(15(2)23)21(19)24)25-13-4-6-16-7-9-17(14-22)10-8-16/h4,6-12,24H,3,5,13H2,1-2H3/b6-4+
InChIKeyWPPVXUGJRACFMX-GQCTYLIASA-N
MW335.40 g/mol
LogP4.51
Rot. Bonds7

About 4-[(E)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)prop-1-enyl]benzonitrile

4-[(E)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)prop-1-enyl]benzonitrile (PubChem CID 13458140) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 4-[(E)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)prop-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)prop-1-enyl]benzonitrile
PubChem CID13458140
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name4-[(E)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)prop-1-enyl]benzonitrile
SMILESCCCc1c(OC/C=C/c2ccc(C#N)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C21H21NO3/c1-3-5-19-20(12-11-18(15(2)23)21(19)24)25-13-4-6-16-7-9-17(14-22)10-8-16/h4,6-12,24H,3,5,13H2,1-2H3/b6-4+
InChIKeyWPPVXUGJRACFMX-GQCTYLIASA-N
XLogP4.51
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate
CID 21294042
6-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-carbonitrile
CID 59599579
3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-hydroxymethyl]benzonitrile
CID 66699549
1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
CID 70485136
3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]anilino]methyl]benzonitrile
CID 66699598
methyl 3-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoate
CID 54403318
3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]propyl thiocyanate
CID 13368612
(E)-3-[3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 13019317
5-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]-5-oxopentanenitrile
CID 15098201
1-[4-[[4-(3-bromopropyl)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 13368603
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-3-prop-2-enylbenzoic acid
CID 13019340
2-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-carbonitrile
CID 59599533

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)prop-1-enyl]benzonitrile?
The IUPAC name of 4-[(E)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)prop-1-enyl]benzonitrile (CID 13458140) is 4-[(E)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)prop-1-enyl]benzonitrile.
What is the SMILES notation for 4-[(E)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)prop-1-enyl]benzonitrile?
The canonical SMILES for 4-[(E)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)prop-1-enyl]benzonitrile is CCCc1c(OC/C=C/c2ccc(C#N)cc2)ccc(C(C)=O)c1O.
What is the InChIKey of 4-[(E)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)prop-1-enyl]benzonitrile?
The InChIKey is WPPVXUGJRACFMX-GQCTYLIASA-N. The full InChI is InChI=1S/C21H21NO3/c1-3-5-19-20(12-11-18(15(2)23)21(19)24)25-13-4-6-16-7-9-17(14-22)10-8-16/h4,6-12,24H,3,5,13H2,1-2H3/b6-4+.
What are the key properties of 4-[(E)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)prop-1-enyl]benzonitrile?
4-[(E)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)prop-1-enyl]benzonitrile has a molecular weight of 335.40 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)prop-1-enyl]benzonitrile is sourced from PubChem (CID 13458140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).