2-butoxyethenylbenzene;5-(4-hydroxyphenyl)penta-2,4-dienenitrile

C23H25NO2 — CID 173070721

IUPAC2-butoxyethenylbenzene;5-(4-hydroxyphenyl)penta-2,4-dienenitrile
SMILESCCCCOC=Cc1ccccc1.N#CC=CC=Cc1ccc(O)cc1
InChIInChI=1S/C12H16O.C11H9NO/c1-2-3-10-13-11-9-12-7-5-4-6-8-12;12-9-3-1-2-4-10-5-7-11(13)8-6-10/h4-9,11H,2-3,10H2,1H3;1-8,13H
InChIKeyOPDRHEMYDISCFR-UHFFFAOYSA-N
MW347.46 g/mol
LogP5.96
Rot. Bonds7

About 2-butoxyethenylbenzene;5-(4-hydroxyphenyl)penta-2,4-dienenitrile

2-butoxyethenylbenzene;5-(4-hydroxyphenyl)penta-2,4-dienenitrile (PubChem CID 173070721) has the molecular formula C23H25NO2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-butoxyethenylbenzene;5-(4-hydroxyphenyl)penta-2,4-dienenitrile.

Molecular Properties

Compound Name2-butoxyethenylbenzene;5-(4-hydroxyphenyl)penta-2,4-dienenitrile
PubChem CID173070721
Molecular FormulaC23H25NO2
Molecular Weight347.46 g/mol
Exact Mass347.19
IUPAC Name2-butoxyethenylbenzene;5-(4-hydroxyphenyl)penta-2,4-dienenitrile
SMILESCCCCOC=Cc1ccccc1.N#CC=CC=Cc1ccc(O)cc1
InChIInChI=1S/C12H16O.C11H9NO/c1-2-3-10-13-11-9-12-7-5-4-6-8-12;12-9-3-1-2-4-10-5-7-11(13)8-6-10/h4-9,11H,2-3,10H2,1H3;1-8,13H
InChIKeyOPDRHEMYDISCFR-UHFFFAOYSA-N
XLogP5.96
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.46
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2Z,4E)-5-phenylpenta-2,4-dienenitrile
CID 11715210
but-2-ene;5-phenylpenta-2,4-dienenitrile
CID 158887815
4-(3-butoxy-4-phenylbuta-1,3-dienyl)phenol
CID 87393025
4-[N-(4-hydroxyphenyl)-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]anilino]phenol
CID 59460181
buta-1,3-diene;methyl prop-2-enoate;5-phenylpenta-2,4-dienenitrile
CID 159572196
2-(2-chloroethoxy)ethenylbenzene
CID 54340888
4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenol
CID 52942315
4-(2-phenylethenyl)phenol
CID 157400568
5-(4-hydroxyphenyl)penta-2,4-dienenitrile;5-(methoxymethoxycarbonyl)-2-methylhexa-2,5-dienoic acid
CID 87483188
5-phenylpenta-2,4-dienenitrile;2-prop-1-enylbenzonitrile
CID 158613192
[(1E,3E)-1-butoxy-4-phenylbuta-1,3-dienyl]benzene
CID 87886241
4-[(1E,3E)-4-(4-dodecoxyphenyl)buta-1,3-dienyl]benzonitrile
CID 101332752

Frequently Asked Questions

What is the IUPAC name of 2-butoxyethenylbenzene;5-(4-hydroxyphenyl)penta-2,4-dienenitrile?
The IUPAC name of 2-butoxyethenylbenzene;5-(4-hydroxyphenyl)penta-2,4-dienenitrile (CID 173070721) is 2-butoxyethenylbenzene;5-(4-hydroxyphenyl)penta-2,4-dienenitrile.
What is the SMILES notation for 2-butoxyethenylbenzene;5-(4-hydroxyphenyl)penta-2,4-dienenitrile?
The canonical SMILES for 2-butoxyethenylbenzene;5-(4-hydroxyphenyl)penta-2,4-dienenitrile is CCCCOC=Cc1ccccc1.N#CC=CC=Cc1ccc(O)cc1.
What is the InChIKey of 2-butoxyethenylbenzene;5-(4-hydroxyphenyl)penta-2,4-dienenitrile?
The InChIKey is OPDRHEMYDISCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O.C11H9NO/c1-2-3-10-13-11-9-12-7-5-4-6-8-12;12-9-3-1-2-4-10-5-7-11(13)8-6-10/h4-9,11H,2-3,10H2,1H3;1-8,13H.
What are the key properties of 2-butoxyethenylbenzene;5-(4-hydroxyphenyl)penta-2,4-dienenitrile?
2-butoxyethenylbenzene;5-(4-hydroxyphenyl)penta-2,4-dienenitrile has a molecular weight of 347.46 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyethenylbenzene;5-(4-hydroxyphenyl)penta-2,4-dienenitrile is sourced from PubChem (CID 173070721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).