2-benzoyl-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enenitrile

C19H14N2O2 — CID 72607052

IUPAC2-benzoyl-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enenitrile
SMILESCN1C(=CC=C(C#N)C(=O)c2ccccc2)Oc2ccccc21
InChIInChI=1S/C19H14N2O2/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/h2-12H,1H3
InChIKeyCVDCQZYATZUREK-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.69
Rot. Bonds3

About 2-benzoyl-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enenitrile

2-benzoyl-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enenitrile (PubChem CID 72607052) has the molecular formula C19H14N2O2 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-benzoyl-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enenitrile.

Molecular Properties

Compound Name2-benzoyl-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enenitrile
PubChem CID72607052
Molecular FormulaC19H14N2O2
Molecular Weight302.33 g/mol
Exact Mass302.11
IUPAC Name2-benzoyl-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enenitrile
SMILESCN1C(=CC=C(C#N)C(=O)c2ccccc2)Oc2ccccc21
InChIInChI=1S/C19H14N2O2/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/h2-12H,1H3
InChIKeyCVDCQZYATZUREK-UHFFFAOYSA-N
XLogP3.69
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.69
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

(E,4Z)-2-benzoyl-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enenitrile;ethane
CID 91469884
ethyl (E,4Z)-2-cyano-4-(3,5-dimethyl-1,3-benzoxazol-2-ylidene)but-2-enoate
CID 164760842
(1Z,3Z)-1,3-bis(3-methyl-1,3-benzoxazol-2-ylidene)propan-2-one
CID 58705031
2-[2,4-bis[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-3-oxocyclobutylidene]propanedinitrile
CID 139242457
2-(2-methylprop-2-enoyloxy)ethyl (E,4Z)-2-cyano-4-(3,5-dimethyl-1,3-benzoxazol-2-ylidene)but-2-enoate
CID 164760874
(2E)-2-ethylidene-3-methyl-1,3-benzoxazole
CID 143296132
2-(2-methylprop-2-enoyloxy)ethyl (E,4Z)-2-(4-methoxybenzoyl)-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enoate
CID 164760887
(Z)-3-amino-2-benzoylprop-2-enenitrile
CID 163298750
2-(3-methyl-1,3-benzoxazol-2-ylidene)-N-phenylethanimine;hydroiodide
CID 154735089
3-(3-methyl-1,3-benzoxazol-2-ylidene)-2-(4-phenylphenyl)prop-1-en-1-one
CID 151442150
(E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
CID 5388631
1-O-methyl 3-O-[2-(2-methylprop-2-enoyloxy)ethyl] (2E)-2-[(2Z)-2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]propanedioate
CID 164760904

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enenitrile?
The IUPAC name of 2-benzoyl-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enenitrile (CID 72607052) is 2-benzoyl-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enenitrile.
What is the SMILES notation for 2-benzoyl-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enenitrile?
The canonical SMILES for 2-benzoyl-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enenitrile is CN1C(=CC=C(C#N)C(=O)c2ccccc2)Oc2ccccc21.
What is the InChIKey of 2-benzoyl-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enenitrile?
The InChIKey is CVDCQZYATZUREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O2/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/h2-12H,1H3.
What are the key properties of 2-benzoyl-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enenitrile?
2-benzoyl-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enenitrile has a molecular weight of 302.33 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enenitrile is sourced from PubChem (CID 72607052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).