(E)-4,4-dimethyl-3-[(3-oxo-2-benzofuran-1-ylidene)amino]-2-phenylpent-2-enenitrile

C21H18N2O2 — CID 10336752

IUPAC(E)-4,4-dimethyl-3-[(3-oxo-2-benzofuran-1-ylidene)amino]-2-phenylpent-2-enenitrile
SMILESCC(C)(C)C(/N=C1\OC(=O)c2ccccc21)=C(\C#N)c1ccccc1
InChIInChI=1S/C21H18N2O2/c1-21(2,3)18(17(13-22)14-9-5-4-6-10-14)23-19-15-11-7-8-12-16(15)20(24)25-19/h4-12H,1-3H3/b18-17-,23-19-
InChIKeySEVLMLDUNHLLNK-YJEQNTCCSA-N
MW330.39 g/mol
LogP4.58
Rot. Bonds2

About (E)-4,4-dimethyl-3-[(3-oxo-2-benzofuran-1-ylidene)amino]-2-phenylpent-2-enenitrile

(E)-4,4-dimethyl-3-[(3-oxo-2-benzofuran-1-ylidene)amino]-2-phenylpent-2-enenitrile (PubChem CID 10336752) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is (E)-4,4-dimethyl-3-[(3-oxo-2-benzofuran-1-ylidene)amino]-2-phenylpent-2-enenitrile.

Molecular Properties

Compound Name(E)-4,4-dimethyl-3-[(3-oxo-2-benzofuran-1-ylidene)amino]-2-phenylpent-2-enenitrile
PubChem CID10336752
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Name(E)-4,4-dimethyl-3-[(3-oxo-2-benzofuran-1-ylidene)amino]-2-phenylpent-2-enenitrile
SMILESCC(C)(C)C(/N=C1\OC(=O)c2ccccc21)=C(\C#N)c1ccccc1
InChIInChI=1S/C21H18N2O2/c1-21(2,3)18(17(13-22)14-9-5-4-6-10-14)23-19-15-11-7-8-12-16(15)20(24)25-19/h4-12H,1-3H3/b18-17-,23-19-
InChIKeySEVLMLDUNHLLNK-YJEQNTCCSA-N
XLogP4.58
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4,4-dimethyl-3-[(3-oxo-2-benzofuran-1-ylidene)amino]-2-phenylpent-2-enenitrile?
The IUPAC name of (E)-4,4-dimethyl-3-[(3-oxo-2-benzofuran-1-ylidene)amino]-2-phenylpent-2-enenitrile (CID 10336752) is (E)-4,4-dimethyl-3-[(3-oxo-2-benzofuran-1-ylidene)amino]-2-phenylpent-2-enenitrile.
What is the SMILES notation for (E)-4,4-dimethyl-3-[(3-oxo-2-benzofuran-1-ylidene)amino]-2-phenylpent-2-enenitrile?
The canonical SMILES for (E)-4,4-dimethyl-3-[(3-oxo-2-benzofuran-1-ylidene)amino]-2-phenylpent-2-enenitrile is CC(C)(C)C(/N=C1\OC(=O)c2ccccc21)=C(\C#N)c1ccccc1.
What is the InChIKey of (E)-4,4-dimethyl-3-[(3-oxo-2-benzofuran-1-ylidene)amino]-2-phenylpent-2-enenitrile?
The InChIKey is SEVLMLDUNHLLNK-YJEQNTCCSA-N. The full InChI is InChI=1S/C21H18N2O2/c1-21(2,3)18(17(13-22)14-9-5-4-6-10-14)23-19-15-11-7-8-12-16(15)20(24)25-19/h4-12H,1-3H3/b18-17-,23-19-.
What are the key properties of (E)-4,4-dimethyl-3-[(3-oxo-2-benzofuran-1-ylidene)amino]-2-phenylpent-2-enenitrile?
(E)-4,4-dimethyl-3-[(3-oxo-2-benzofuran-1-ylidene)amino]-2-phenylpent-2-enenitrile has a molecular weight of 330.39 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4-dimethyl-3-[(3-oxo-2-benzofuran-1-ylidene)amino]-2-phenylpent-2-enenitrile is sourced from PubChem (CID 10336752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).