methyl (2E)-2-(4,4-dimethyl-2-phenyl-1,3-oxazol-5-ylidene)acetate

C14H15NO3 — CID 11075710

IUPACmethyl (2E)-2-(4,4-dimethyl-2-phenyl-1,3-oxazol-5-ylidene)acetate
SMILESCOC(=O)/C=C1/OC(c2ccccc2)=NC1(C)C
InChIInChI=1S/C14H15NO3/c1-14(2)11(9-12(16)17-3)18-13(15-14)10-7-5-4-6-8-10/h4-9H,1-3H3/b11-9+
InChIKeyRAQHITSRTGTBGP-PKNBQFBNSA-N
MW245.28 g/mol
LogP2.30
Rot. Bonds2

About methyl (2E)-2-(4,4-dimethyl-2-phenyl-1,3-oxazol-5-ylidene)acetate

methyl (2E)-2-(4,4-dimethyl-2-phenyl-1,3-oxazol-5-ylidene)acetate (PubChem CID 11075710) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is methyl (2E)-2-(4,4-dimethyl-2-phenyl-1,3-oxazol-5-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2E)-2-(4,4-dimethyl-2-phenyl-1,3-oxazol-5-ylidene)acetate
PubChem CID11075710
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Namemethyl (2E)-2-(4,4-dimethyl-2-phenyl-1,3-oxazol-5-ylidene)acetate
SMILESCOC(=O)/C=C1/OC(c2ccccc2)=NC1(C)C
InChIInChI=1S/C14H15NO3/c1-14(2)11(9-12(16)17-3)18-13(15-14)10-7-5-4-6-8-10/h4-9H,1-3H3/b11-9+
InChIKeyRAQHITSRTGTBGP-PKNBQFBNSA-N
XLogP2.30
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Oxazolone
CID 1712094
Azlactone
CID 65073
4,4-Dimethyl-2-phenyl-2-oxazoline
CID 289239
(E)-4-(ethoxymethylene)-2-phenyloxazol-5(4H)-one
CID 1712093
4-Methyl-2-phenyl-2-oxazoline-5-one
CID 495826
2-phenyl-4-(1-phenylethylidene)-1,3-oxazol-5(4H)-one
CID 5384655
4-Isopropylidene-2-phenyl-5(4H)-oxazole
CID 225481
4,4-Dimethyl-2-(2-(methylseleno)phenyl)-2-oxazoline
CID 3517846
Methyl (S)-(+)-4,5-dihydro-2-phenyl-4-oxazolecarboxylate
CID 11074512
4-(2,6-Dimethylpyran-4-ylidene)-2-phenyl-1,3-oxazol-5-one
CID 766247
2-(4-chlorophenyl)-4-(1-ethoxyethylidene)-1,3-oxazol-5(4H)-one
CID 901743
4-Benzal-2-phenyl-5-oxazolone
CID 136663

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-(4,4-dimethyl-2-phenyl-1,3-oxazol-5-ylidene)acetate?
The IUPAC name of methyl (2E)-2-(4,4-dimethyl-2-phenyl-1,3-oxazol-5-ylidene)acetate (CID 11075710) is methyl (2E)-2-(4,4-dimethyl-2-phenyl-1,3-oxazol-5-ylidene)acetate.
What is the SMILES notation for methyl (2E)-2-(4,4-dimethyl-2-phenyl-1,3-oxazol-5-ylidene)acetate?
The canonical SMILES for methyl (2E)-2-(4,4-dimethyl-2-phenyl-1,3-oxazol-5-ylidene)acetate is COC(=O)/C=C1/OC(c2ccccc2)=NC1(C)C.
What is the InChIKey of methyl (2E)-2-(4,4-dimethyl-2-phenyl-1,3-oxazol-5-ylidene)acetate?
The InChIKey is RAQHITSRTGTBGP-PKNBQFBNSA-N. The full InChI is InChI=1S/C14H15NO3/c1-14(2)11(9-12(16)17-3)18-13(15-14)10-7-5-4-6-8-10/h4-9H,1-3H3/b11-9+.
What are the key properties of methyl (2E)-2-(4,4-dimethyl-2-phenyl-1,3-oxazol-5-ylidene)acetate?
methyl (2E)-2-(4,4-dimethyl-2-phenyl-1,3-oxazol-5-ylidene)acetate has a molecular weight of 245.28 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(4,4-dimethyl-2-phenyl-1,3-oxazol-5-ylidene)acetate is sourced from PubChem (CID 11075710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).