(E)-3-[4-[(2S)-butan-2-yl]oxyphenyl]-2-naphthalen-2-ylprop-2-enenitrile

C23H21NO — CID 124550850

IUPAC(E)-3-[4-[(2S)-butan-2-yl]oxyphenyl]-2-naphthalen-2-ylprop-2-enenitrile
SMILESCC[C@H](C)Oc1ccc(/C=C(/C#N)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C23H21NO/c1-3-17(2)25-23-12-8-18(9-13-23)14-22(16-24)21-11-10-19-6-4-5-7-20(19)15-21/h4-15,17H,3H2,1-2H3/b22-14-/t17-/m0/s1
InChIKeyTWEVXAFMVUNUAG-CPEHUTGBSA-N
MW327.43 g/mol
LogP6.08
Rot. Bonds5

About (E)-3-[4-[(2S)-butan-2-yl]oxyphenyl]-2-naphthalen-2-ylprop-2-enenitrile

(E)-3-[4-[(2S)-butan-2-yl]oxyphenyl]-2-naphthalen-2-ylprop-2-enenitrile (PubChem CID 124550850) has the molecular formula C23H21NO and a molecular weight of 327.43 g/mol. Its IUPAC name is (E)-3-[4-[(2S)-butan-2-yl]oxyphenyl]-2-naphthalen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-[(2S)-butan-2-yl]oxyphenyl]-2-naphthalen-2-ylprop-2-enenitrile
PubChem CID124550850
Molecular FormulaC23H21NO
Molecular Weight327.43 g/mol
Exact Mass327.16
IUPAC Name(E)-3-[4-[(2S)-butan-2-yl]oxyphenyl]-2-naphthalen-2-ylprop-2-enenitrile
SMILESCC[C@H](C)Oc1ccc(/C=C(/C#N)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C23H21NO/c1-3-17(2)25-23-12-8-18(9-13-23)14-22(16-24)21-11-10-19-6-4-5-7-20(19)15-21/h4-15,17H,3H2,1-2H3/b22-14-/t17-/m0/s1
InChIKeyTWEVXAFMVUNUAG-CPEHUTGBSA-N
XLogP6.08
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.43
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2S)-butan-2-yl]oxyphenyl]-2-naphthalen-2-ylprop-2-enenitrile?
The IUPAC name of (E)-3-[4-[(2S)-butan-2-yl]oxyphenyl]-2-naphthalen-2-ylprop-2-enenitrile (CID 124550850) is (E)-3-[4-[(2S)-butan-2-yl]oxyphenyl]-2-naphthalen-2-ylprop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-[(2S)-butan-2-yl]oxyphenyl]-2-naphthalen-2-ylprop-2-enenitrile?
The canonical SMILES for (E)-3-[4-[(2S)-butan-2-yl]oxyphenyl]-2-naphthalen-2-ylprop-2-enenitrile is CC[C@H](C)Oc1ccc(/C=C(/C#N)c2ccc3ccccc3c2)cc1.
What is the InChIKey of (E)-3-[4-[(2S)-butan-2-yl]oxyphenyl]-2-naphthalen-2-ylprop-2-enenitrile?
The InChIKey is TWEVXAFMVUNUAG-CPEHUTGBSA-N. The full InChI is InChI=1S/C23H21NO/c1-3-17(2)25-23-12-8-18(9-13-23)14-22(16-24)21-11-10-19-6-4-5-7-20(19)15-21/h4-15,17H,3H2,1-2H3/b22-14-/t17-/m0/s1.
What are the key properties of (E)-3-[4-[(2S)-butan-2-yl]oxyphenyl]-2-naphthalen-2-ylprop-2-enenitrile?
(E)-3-[4-[(2S)-butan-2-yl]oxyphenyl]-2-naphthalen-2-ylprop-2-enenitrile has a molecular weight of 327.43 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2S)-butan-2-yl]oxyphenyl]-2-naphthalen-2-ylprop-2-enenitrile is sourced from PubChem (CID 124550850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).