(E,4Z)-2-benzoyl-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enenitrile;ethane

C21H20N2O2 — CID 91469884

IUPAC(E,4Z)-2-benzoyl-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enenitrile;ethane
SMILESCC.CN1/C(=C/C=C(\C#N)C(=O)c2ccccc2)Oc2ccccc21
InChIInChI=1S/C19H14N2O2.C2H6/c1-21-16-9-5-6-10-17(16)23-18(21)12-11-15(13-20)19(22)14-7-3-2-4-8-14;1-2/h2-12H,1H3;1-2H3/b15-11+,18-12-;
InChIKeyORFRSAZFQMXGTH-HPTYCUNSSA-N
MW332.40 g/mol
LogP4.72
Rot. Bonds3

About (E,4Z)-2-benzoyl-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enenitrile;ethane

(E,4Z)-2-benzoyl-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enenitrile;ethane (PubChem CID 91469884) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is (E,4Z)-2-benzoyl-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enenitrile;ethane.

Molecular Properties

Compound Name(E,4Z)-2-benzoyl-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enenitrile;ethane
PubChem CID91469884
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name(E,4Z)-2-benzoyl-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enenitrile;ethane
SMILESCC.CN1/C(=C/C=C(\C#N)C(=O)c2ccccc2)Oc2ccccc21
InChIInChI=1S/C19H14N2O2.C2H6/c1-21-16-9-5-6-10-17(16)23-18(21)12-11-15(13-20)19(22)14-7-3-2-4-8-14;1-2/h2-12H,1H3;1-2H3/b15-11+,18-12-;
InChIKeyORFRSAZFQMXGTH-HPTYCUNSSA-N
XLogP4.72
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Nan 190
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2-[3-(Dimethylamino)-4-methoxyphenyl]isoindole-1,3-dione
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2(3H)-Benzoxazolone, 6-benzoyl-3-methyl-
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3-[2-(4-Methoxyphenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one
CID 2811643
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3-(4-(2-Methoxyphenyl)piperazin-1-yl)-1-phenylpropan-1-one
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CID 8687453

Frequently Asked Questions

What is the IUPAC name of (E,4Z)-2-benzoyl-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enenitrile;ethane?
The IUPAC name of (E,4Z)-2-benzoyl-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enenitrile;ethane (CID 91469884) is (E,4Z)-2-benzoyl-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enenitrile;ethane.
What is the SMILES notation for (E,4Z)-2-benzoyl-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enenitrile;ethane?
The canonical SMILES for (E,4Z)-2-benzoyl-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enenitrile;ethane is CC.CN1/C(=C/C=C(\C#N)C(=O)c2ccccc2)Oc2ccccc21.
What is the InChIKey of (E,4Z)-2-benzoyl-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enenitrile;ethane?
The InChIKey is ORFRSAZFQMXGTH-HPTYCUNSSA-N. The full InChI is InChI=1S/C19H14N2O2.C2H6/c1-21-16-9-5-6-10-17(16)23-18(21)12-11-15(13-20)19(22)14-7-3-2-4-8-14;1-2/h2-12H,1H3;1-2H3/b15-11+,18-12-;.
What are the key properties of (E,4Z)-2-benzoyl-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enenitrile;ethane?
(E,4Z)-2-benzoyl-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enenitrile;ethane has a molecular weight of 332.40 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4Z)-2-benzoyl-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enenitrile;ethane is sourced from PubChem (CID 91469884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).