methyl 2-methyl-5-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]furan-3-carboxylate

C17H13NO5 — CID 17453114

IUPACmethyl 2-methyl-5-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(/C=C2\N=C(c3ccccc3)OC2=O)oc1C
InChIInChI=1S/C17H13NO5/c1-10-13(16(19)21-2)8-12(22-10)9-14-17(20)23-15(18-14)11-6-4-3-5-7-11/h3-9H,1-2H3/b14-9-
InChIKeySPKDOCNHGRBKMM-ZROIWOOFSA-N
MW311.29 g/mol
LogP2.72
Rot. Bonds3

About methyl 2-methyl-5-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]furan-3-carboxylate

methyl 2-methyl-5-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]furan-3-carboxylate (PubChem CID 17453114) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is methyl 2-methyl-5-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]furan-3-carboxylate
PubChem CID17453114
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Namemethyl 2-methyl-5-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(/C=C2\N=C(c3ccccc3)OC2=O)oc1C
InChIInChI=1S/C17H13NO5/c1-10-13(16(19)21-2)8-12(22-10)9-14-17(20)23-15(18-14)11-6-4-3-5-7-11/h3-9H,1-2H3/b14-9-
InChIKeySPKDOCNHGRBKMM-ZROIWOOFSA-N
XLogP2.72
TPSA78.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-methyl-5-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]furan-3-carboxylate with MolForge

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Related Compounds

methyl 5-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methylfuran-3-carboxylate
CID 24561663
(4Z)-4-[(4,5-dibromofuran-2-yl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665384
4-[(5-iodofuran-2-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3109212
(4Z)-4-[[5-(2-methoxyphenyl)furan-2-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 916385
ethyl [(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl] carbonate
CID 10515540
(4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 6199787
[2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 3-methylbenzoate
CID 3565842
[2,6-dimethyl-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 19665351
2-[2,6-dimethoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl]acetic acid
CID 91256211
[4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 3-methylbenzoate
CID 2260200
[2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate
CID 3648862
[2,3-diacetyloxy-5-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate
CID 3272863

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]furan-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]furan-3-carboxylate (CID 17453114) is methyl 2-methyl-5-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]furan-3-carboxylate is COC(=O)c1cc(/C=C2\N=C(c3ccccc3)OC2=O)oc1C.
What is the InChIKey of methyl 2-methyl-5-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]furan-3-carboxylate?
The InChIKey is SPKDOCNHGRBKMM-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H13NO5/c1-10-13(16(19)21-2)8-12(22-10)9-14-17(20)23-15(18-14)11-6-4-3-5-7-11/h3-9H,1-2H3/b14-9-.
What are the key properties of methyl 2-methyl-5-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]furan-3-carboxylate?
methyl 2-methyl-5-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]furan-3-carboxylate has a molecular weight of 311.29 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]furan-3-carboxylate is sourced from PubChem (CID 17453114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).