ethane;2-[2-ethyl-4-(1-hydroxyethenyl)phenyl]benzonitrile

C19H21NO — CID 143634115

IUPACethane;2-[2-ethyl-4-(1-hydroxyethenyl)phenyl]benzonitrile
SMILESC=C(O)c1ccc(-c2ccccc2C#N)c(CC)c1.CC
InChIInChI=1S/C17H15NO.C2H6/c1-3-13-10-14(12(2)19)8-9-17(13)16-7-5-4-6-15(16)11-18;1-2/h4-10,19H,2-3H2,1H3;1-2H3
InChIKeyHHDCXWZEGPVGFS-UHFFFAOYSA-N
MW279.38 g/mol
LogP5.34
Rot. Bonds3

About ethane;2-[2-ethyl-4-(1-hydroxyethenyl)phenyl]benzonitrile

ethane;2-[2-ethyl-4-(1-hydroxyethenyl)phenyl]benzonitrile (PubChem CID 143634115) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is ethane;2-[2-ethyl-4-(1-hydroxyethenyl)phenyl]benzonitrile.

Molecular Properties

Compound Nameethane;2-[2-ethyl-4-(1-hydroxyethenyl)phenyl]benzonitrile
PubChem CID143634115
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Nameethane;2-[2-ethyl-4-(1-hydroxyethenyl)phenyl]benzonitrile
SMILESC=C(O)c1ccc(-c2ccccc2C#N)c(CC)c1.CC
InChIInChI=1S/C17H15NO.C2H6/c1-3-13-10-14(12(2)19)8-9-17(13)16-7-5-4-6-15(16)11-18;1-2/h4-10,19H,2-3H2,1H3;1-2H3
InChIKeyHHDCXWZEGPVGFS-UHFFFAOYSA-N
XLogP5.34
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.38
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-phenylbenzonitrile;urea
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ethane;5-ethyl-2-phenylbenzonitrile
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1-(3-ethylazulen-1-yl)ethanone
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Frequently Asked Questions

What is the IUPAC name of ethane;2-[2-ethyl-4-(1-hydroxyethenyl)phenyl]benzonitrile?
The IUPAC name of ethane;2-[2-ethyl-4-(1-hydroxyethenyl)phenyl]benzonitrile (CID 143634115) is ethane;2-[2-ethyl-4-(1-hydroxyethenyl)phenyl]benzonitrile.
What is the SMILES notation for ethane;2-[2-ethyl-4-(1-hydroxyethenyl)phenyl]benzonitrile?
The canonical SMILES for ethane;2-[2-ethyl-4-(1-hydroxyethenyl)phenyl]benzonitrile is C=C(O)c1ccc(-c2ccccc2C#N)c(CC)c1.CC.
What is the InChIKey of ethane;2-[2-ethyl-4-(1-hydroxyethenyl)phenyl]benzonitrile?
The InChIKey is HHDCXWZEGPVGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO.C2H6/c1-3-13-10-14(12(2)19)8-9-17(13)16-7-5-4-6-15(16)11-18;1-2/h4-10,19H,2-3H2,1H3;1-2H3.
What are the key properties of ethane;2-[2-ethyl-4-(1-hydroxyethenyl)phenyl]benzonitrile?
ethane;2-[2-ethyl-4-(1-hydroxyethenyl)phenyl]benzonitrile has a molecular weight of 279.38 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[2-ethyl-4-(1-hydroxyethenyl)phenyl]benzonitrile is sourced from PubChem (CID 143634115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).