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

C19H13F2NO5 — CID 9052349

IUPACmethyl 2-[(Z)-[2-[2-(difluoromethoxy)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccccc1/C=C1\N=C(c2ccccc2OC(F)F)OC1=O
InChIInChI=1S/C19H13F2NO5/c1-25-17(23)12-7-3-2-6-11(12)10-14-18(24)27-16(22-14)13-8-4-5-9-15(13)26-19(20)21/h2-10,19H,1H3/b14-10-
InChIKeyZPTWZNVUQORPFA-UVTDQMKNSA-N
MW373.31 g/mol
LogP3.42
Rot. Bonds5

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

methyl 2-[(Z)-[2-[2-(difluoromethoxy)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate (PubChem CID 9052349) has the molecular formula C19H13F2NO5 and a molecular weight of 373.31 g/mol. Its IUPAC name is methyl 2-[(Z)-[2-[2-(difluoromethoxy)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(Z)-[2-[2-(difluoromethoxy)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
PubChem CID9052349
Molecular FormulaC19H13F2NO5
Molecular Weight373.31 g/mol
Exact Mass373.08
IUPAC Namemethyl 2-[(Z)-[2-[2-(difluoromethoxy)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccccc1/C=C1\N=C(c2ccccc2OC(F)F)OC1=O
InChIInChI=1S/C19H13F2NO5/c1-25-17(23)12-7-3-2-6-11(12)10-14-18(24)27-16(22-14)13-8-4-5-9-15(13)26-19(20)21/h2-10,19H,1H3/b14-10-
InChIKeyZPTWZNVUQORPFA-UVTDQMKNSA-N
XLogP3.42
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.31
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(4Z)-2-[2-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 9313747
(4Z)-2-[2-(difluoromethoxy)phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 9313737
(4Z)-2-[2-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one
CID 17479270
ethyl 5-[(Z)-[2-[2-(difluoromethoxy)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9052355
2-(2-fluorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3420366
(4Z)-2-[2-(difluoromethoxy)phenyl]-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
CID 51185373
(4Z)-2-[2-(difluoromethoxy)phenyl]-4-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 9242100
(4E)-2-(2-bromophenyl)-4-[(2-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1004822
(4Z)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one
CID 9312987
[2-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126200286
(4E)-2-naphthalen-1-yl-4-[(2-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6006272
(4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one
CID 2454378

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(Z)-[2-[2-(difluoromethoxy)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate?
The IUPAC name of methyl 2-[(Z)-[2-[2-(difluoromethoxy)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate (CID 9052349) is methyl 2-[(Z)-[2-[2-(difluoromethoxy)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 2-[(Z)-[2-[2-(difluoromethoxy)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate?
The canonical SMILES for methyl 2-[(Z)-[2-[2-(difluoromethoxy)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate is COC(=O)c1ccccc1/C=C1\N=C(c2ccccc2OC(F)F)OC1=O.
What is the InChIKey of methyl 2-[(Z)-[2-[2-(difluoromethoxy)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate?
The InChIKey is ZPTWZNVUQORPFA-UVTDQMKNSA-N. The full InChI is InChI=1S/C19H13F2NO5/c1-25-17(23)12-7-3-2-6-11(12)10-14-18(24)27-16(22-14)13-8-4-5-9-15(13)26-19(20)21/h2-10,19H,1H3/b14-10-.
What are the key properties of methyl 2-[(Z)-[2-[2-(difluoromethoxy)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate?
methyl 2-[(Z)-[2-[2-(difluoromethoxy)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate has a molecular weight of 373.31 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(Z)-[2-[2-(difluoromethoxy)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate is sourced from PubChem (CID 9052349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).