(4Z)-2-(3,4-dimethylphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one

C19H17NO2 — CID 6533773

IUPAC(4Z)-2-(3,4-dimethylphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
SMILESCc1ccc(/C=C2\N=C(c3ccc(C)c(C)c3)OC2=O)cc1
InChIInChI=1S/C19H17NO2/c1-12-4-7-15(8-5-12)11-17-19(21)22-18(20-17)16-9-6-13(2)14(3)10-16/h4-11H,1-3H3/b17-11-
InChIKeyKKSFMDGYSVNJCC-BOPFTXTBSA-N
MW291.35 g/mol
LogP3.96
Rot. Bonds2

About (4Z)-2-(3,4-dimethylphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one

(4Z)-2-(3,4-dimethylphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 6533773) has the molecular formula C19H17NO2 and a molecular weight of 291.35 g/mol. Its IUPAC name is (4Z)-2-(3,4-dimethylphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(3,4-dimethylphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID6533773
Molecular FormulaC19H17NO2
Molecular Weight291.35 g/mol
Exact Mass291.13
IUPAC Name(4Z)-2-(3,4-dimethylphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
SMILESCc1ccc(/C=C2\N=C(c3ccc(C)c(C)c3)OC2=O)cc1
InChIInChI=1S/C19H17NO2/c1-12-4-7-15(8-5-12)11-17-19(21)22-18(20-17)16-9-6-13(2)14(3)10-16/h4-11H,1-3H3/b17-11-
InChIKeyKKSFMDGYSVNJCC-BOPFTXTBSA-N
XLogP3.96
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(3,4-dimethylphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(3,4-dimethylphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one (CID 6533773) is (4Z)-2-(3,4-dimethylphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(3,4-dimethylphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(3,4-dimethylphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one is Cc1ccc(/C=C2\N=C(c3ccc(C)c(C)c3)OC2=O)cc1.
What is the InChIKey of (4Z)-2-(3,4-dimethylphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is KKSFMDGYSVNJCC-BOPFTXTBSA-N. The full InChI is InChI=1S/C19H17NO2/c1-12-4-7-15(8-5-12)11-17-19(21)22-18(20-17)16-9-6-13(2)14(3)10-16/h4-11H,1-3H3/b17-11-.
What are the key properties of (4Z)-2-(3,4-dimethylphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(3,4-dimethylphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 291.35 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(3,4-dimethylphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 6533773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).