4-[(4-acetyl-5-hydroxy-2-prop-2-enylphenoxy)methyl]benzonitrile

C19H17NO3 — CID 14820072

IUPAC4-[(4-acetyl-5-hydroxy-2-prop-2-enylphenoxy)methyl]benzonitrile
SMILESC=CCc1cc(C(C)=O)c(O)cc1OCc1ccc(C#N)cc1
InChIInChI=1S/C19H17NO3/c1-3-4-16-9-17(13(2)21)18(22)10-19(16)23-12-15-7-5-14(11-20)6-8-15/h3,5-10,22H,1,4,12H2,2H3
InChIKeyYTXLIMGQVWOXKZ-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.77
Rot. Bonds6

About 4-[(4-acetyl-5-hydroxy-2-prop-2-enylphenoxy)methyl]benzonitrile

4-[(4-acetyl-5-hydroxy-2-prop-2-enylphenoxy)methyl]benzonitrile (PubChem CID 14820072) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-[(4-acetyl-5-hydroxy-2-prop-2-enylphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-acetyl-5-hydroxy-2-prop-2-enylphenoxy)methyl]benzonitrile
PubChem CID14820072
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name4-[(4-acetyl-5-hydroxy-2-prop-2-enylphenoxy)methyl]benzonitrile
SMILESC=CCc1cc(C(C)=O)c(O)cc1OCc1ccc(C#N)cc1
InChIInChI=1S/C19H17NO3/c1-3-4-16-9-17(13(2)21)18(22)10-19(16)23-12-15-7-5-14(11-20)6-8-15/h3,5-10,22H,1,4,12H2,2H3
InChIKeyYTXLIMGQVWOXKZ-UHFFFAOYSA-N
XLogP3.77
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

CID 5280961
CID 5280961
CID 15797
CID 15797
CID 4632
CID 4632
CID 5280378
CID 5280378
CID 5281708
CID 5281708
CID 3747
CID 3747
CID 5280373
CID 5280373
CID 114829
CID 114829
CID 8569
CID 8569
CID 5281847
CID 5281847
CID 5281804
CID 5281804
CID 5281617
CID 5281617

Frequently Asked Questions

What is the IUPAC name of 4-[(4-acetyl-5-hydroxy-2-prop-2-enylphenoxy)methyl]benzonitrile?
The IUPAC name of 4-[(4-acetyl-5-hydroxy-2-prop-2-enylphenoxy)methyl]benzonitrile (CID 14820072) is 4-[(4-acetyl-5-hydroxy-2-prop-2-enylphenoxy)methyl]benzonitrile.
What is the SMILES notation for 4-[(4-acetyl-5-hydroxy-2-prop-2-enylphenoxy)methyl]benzonitrile?
The canonical SMILES for 4-[(4-acetyl-5-hydroxy-2-prop-2-enylphenoxy)methyl]benzonitrile is C=CCc1cc(C(C)=O)c(O)cc1OCc1ccc(C#N)cc1.
What is the InChIKey of 4-[(4-acetyl-5-hydroxy-2-prop-2-enylphenoxy)methyl]benzonitrile?
The InChIKey is YTXLIMGQVWOXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c1-3-4-16-9-17(13(2)21)18(22)10-19(16)23-12-15-7-5-14(11-20)6-8-15/h3,5-10,22H,1,4,12H2,2H3.
What are the key properties of 4-[(4-acetyl-5-hydroxy-2-prop-2-enylphenoxy)methyl]benzonitrile?
4-[(4-acetyl-5-hydroxy-2-prop-2-enylphenoxy)methyl]benzonitrile has a molecular weight of 307.35 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-acetyl-5-hydroxy-2-prop-2-enylphenoxy)methyl]benzonitrile is sourced from PubChem (CID 14820072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).