3-[3-(4-butoxyphenyl)prop-2-enoyl]benzonitrile

C20H19NO2 — CID 75891011

IUPAC3-[3-(4-butoxyphenyl)prop-2-enoyl]benzonitrile
SMILESCCCCOc1ccc(C=CC(=O)c2cccc(C#N)c2)cc1
InChIInChI=1S/C20H19NO2/c1-2-3-13-23-19-10-7-16(8-11-19)9-12-20(22)18-6-4-5-17(14-18)15-21/h4-12,14H,2-3,13H2,1H3
InChIKeyQAWZVUCXPRSGMU-UHFFFAOYSA-N
MW305.38 g/mol
LogP4.63
Rot. Bonds7

About 3-[3-(4-butoxyphenyl)prop-2-enoyl]benzonitrile

3-[3-(4-butoxyphenyl)prop-2-enoyl]benzonitrile (PubChem CID 75891011) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 3-[3-(4-butoxyphenyl)prop-2-enoyl]benzonitrile.

Molecular Properties

Compound Name3-[3-(4-butoxyphenyl)prop-2-enoyl]benzonitrile
PubChem CID75891011
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Name3-[3-(4-butoxyphenyl)prop-2-enoyl]benzonitrile
SMILESCCCCOc1ccc(C=CC(=O)c2cccc(C#N)c2)cc1
InChIInChI=1S/C20H19NO2/c1-2-3-13-23-19-10-7-16(8-11-19)9-12-20(22)18-6-4-5-17(14-18)15-21/h4-12,14H,2-3,13H2,1H3
InChIKeyQAWZVUCXPRSGMU-UHFFFAOYSA-N
XLogP4.63
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-butoxyphenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681221
3-[(E)-3-[4-[(E)-3-(3-cyanophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]benzonitrile
CID 56795978
(E)-3-(4-ethoxyphenyl)-1-[3-[4-[3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one
CID 167993814
[3-[(E)-3-(4-hexadecoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-hexadecoxyphenyl)prop-2-enoate
CID 132573563
[3-[(E)-3-(4-octadecoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132575794
3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzonitrile
CID 52643863
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
[3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl] (E)-3-(4-dodecoxyphenyl)prop-2-enoate
CID 132573515
3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]benzonitrile
CID 52643746
(Z)-3-[4-[3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-1-phenylprop-2-en-1-one
CID 92531173
2-[4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]phenoxy]acetonitrile
CID 9034627
3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]benzonitrile
CID 76862992

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-butoxyphenyl)prop-2-enoyl]benzonitrile?
The IUPAC name of 3-[3-(4-butoxyphenyl)prop-2-enoyl]benzonitrile (CID 75891011) is 3-[3-(4-butoxyphenyl)prop-2-enoyl]benzonitrile.
What is the SMILES notation for 3-[3-(4-butoxyphenyl)prop-2-enoyl]benzonitrile?
The canonical SMILES for 3-[3-(4-butoxyphenyl)prop-2-enoyl]benzonitrile is CCCCOc1ccc(C=CC(=O)c2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[3-(4-butoxyphenyl)prop-2-enoyl]benzonitrile?
The InChIKey is QAWZVUCXPRSGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2/c1-2-3-13-23-19-10-7-16(8-11-19)9-12-20(22)18-6-4-5-17(14-18)15-21/h4-12,14H,2-3,13H2,1H3.
What are the key properties of 3-[3-(4-butoxyphenyl)prop-2-enoyl]benzonitrile?
3-[3-(4-butoxyphenyl)prop-2-enoyl]benzonitrile has a molecular weight of 305.38 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-butoxyphenyl)prop-2-enoyl]benzonitrile is sourced from PubChem (CID 75891011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).