3-(3-methyl-1,3-benzoxazol-2-ylidene)-2-(4-phenylphenyl)prop-1-en-1-one

C23H17NO2 — CID 151442150

IUPAC3-(3-methyl-1,3-benzoxazol-2-ylidene)-2-(4-phenylphenyl)prop-1-en-1-one
SMILESCN1C(=CC(=C=O)c2ccc(-c3ccccc3)cc2)Oc2ccccc21
InChIInChI=1S/C23H17NO2/c1-24-21-9-5-6-10-22(21)26-23(24)15-20(16-25)19-13-11-18(12-14-19)17-7-3-2-4-8-17/h2-15H,1H3
InChIKeyPESZLKDMLIOBAT-UHFFFAOYSA-N
MW339.39 g/mol
LogP4.94
Rot. Bonds3

About 3-(3-methyl-1,3-benzoxazol-2-ylidene)-2-(4-phenylphenyl)prop-1-en-1-one

3-(3-methyl-1,3-benzoxazol-2-ylidene)-2-(4-phenylphenyl)prop-1-en-1-one (PubChem CID 151442150) has the molecular formula C23H17NO2 and a molecular weight of 339.39 g/mol. Its IUPAC name is 3-(3-methyl-1,3-benzoxazol-2-ylidene)-2-(4-phenylphenyl)prop-1-en-1-one.

Molecular Properties

Compound Name3-(3-methyl-1,3-benzoxazol-2-ylidene)-2-(4-phenylphenyl)prop-1-en-1-one
PubChem CID151442150
Molecular FormulaC23H17NO2
Molecular Weight339.39 g/mol
Exact Mass339.13
IUPAC Name3-(3-methyl-1,3-benzoxazol-2-ylidene)-2-(4-phenylphenyl)prop-1-en-1-one
SMILESCN1C(=CC(=C=O)c2ccc(-c3ccccc3)cc2)Oc2ccccc21
InChIInChI=1S/C23H17NO2/c1-24-21-9-5-6-10-22(21)26-23(24)15-20(16-25)19-13-11-18(12-14-19)17-7-3-2-4-8-17/h2-15H,1H3
InChIKeyPESZLKDMLIOBAT-UHFFFAOYSA-N
XLogP4.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1Z,3Z)-1,3-bis(3-methyl-1,3-benzoxazol-2-ylidene)propan-2-one
CID 58705031
(2E)-2-ethylidene-3-methyl-1,3-benzoxazole
CID 143296132
2-benzoyl-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enenitrile
CID 72607052
3-methyl-2-[2-(2-methylphenyl)but-2-enylidene]-1,3-benzoxazole
CID 91107534
(E,4Z)-2-benzoyl-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enenitrile;ethane
CID 91469884
2-[2,4-bis[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-3-oxocyclobutylidene]propanedinitrile
CID 139242457
2-(3-methyl-1,3-benzoxazol-2-ylidene)-N-phenylethanimine;hydroiodide
CID 154735089
(2Z)-3-methyl-2-[(2Z)-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazole iodide
CID 158733359
2-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)-1-phenylethanimine
CID 57270516
1-phenyl-4-[(2E,4E)-4-(4-phenylphenyl)hexa-2,4-dien-3-yl]benzene
CID 73056693
5-chloro-3-methyl-2-[2-[(3-methyl-5-phenyl-2H-1,3-benzoxazol-2-yl)methylidene]butylidene]-1,3-benzoxazole
CID 143013966
ethane;3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzoxazole
CID 54402971

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1,3-benzoxazol-2-ylidene)-2-(4-phenylphenyl)prop-1-en-1-one?
The IUPAC name of 3-(3-methyl-1,3-benzoxazol-2-ylidene)-2-(4-phenylphenyl)prop-1-en-1-one (CID 151442150) is 3-(3-methyl-1,3-benzoxazol-2-ylidene)-2-(4-phenylphenyl)prop-1-en-1-one.
What is the SMILES notation for 3-(3-methyl-1,3-benzoxazol-2-ylidene)-2-(4-phenylphenyl)prop-1-en-1-one?
The canonical SMILES for 3-(3-methyl-1,3-benzoxazol-2-ylidene)-2-(4-phenylphenyl)prop-1-en-1-one is CN1C(=CC(=C=O)c2ccc(-c3ccccc3)cc2)Oc2ccccc21.
What is the InChIKey of 3-(3-methyl-1,3-benzoxazol-2-ylidene)-2-(4-phenylphenyl)prop-1-en-1-one?
The InChIKey is PESZLKDMLIOBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO2/c1-24-21-9-5-6-10-22(21)26-23(24)15-20(16-25)19-13-11-18(12-14-19)17-7-3-2-4-8-17/h2-15H,1H3.
What are the key properties of 3-(3-methyl-1,3-benzoxazol-2-ylidene)-2-(4-phenylphenyl)prop-1-en-1-one?
3-(3-methyl-1,3-benzoxazol-2-ylidene)-2-(4-phenylphenyl)prop-1-en-1-one has a molecular weight of 339.39 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1,3-benzoxazol-2-ylidene)-2-(4-phenylphenyl)prop-1-en-1-one is sourced from PubChem (CID 151442150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).