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

C18H13NO4 — CID 9051989

IUPACmethyl 2-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccccc1/C=C1\N=C(c2ccccc2)OC1=O
InChIInChI=1S/C18H13NO4/c1-22-17(20)14-10-6-5-9-13(14)11-15-18(21)23-16(19-15)12-7-3-2-4-8-12/h2-11H,1H3/b15-11-
InChIKeyBAVSJELVCICTGP-PTNGSMBKSA-N
MW307.31 g/mol
LogP2.82
Rot. Bonds3

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

methyl 2-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]benzoate (PubChem CID 9051989) has the molecular formula C18H13NO4 and a molecular weight of 307.31 g/mol. Its IUPAC name is methyl 2-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]benzoate
PubChem CID9051989
Molecular FormulaC18H13NO4
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC Namemethyl 2-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccccc1/C=C1\N=C(c2ccccc2)OC1=O
InChIInChI=1S/C18H13NO4/c1-22-17(20)14-10-6-5-9-13(14)11-15-18(21)23-16(19-15)12-7-3-2-4-8-12/h2-11H,1H3/b15-11-
InChIKeyBAVSJELVCICTGP-PTNGSMBKSA-N
XLogP2.82
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 2-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]benzoate?
The IUPAC name of methyl 2-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]benzoate (CID 9051989) is methyl 2-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]benzoate.
What is the SMILES notation for methyl 2-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]benzoate?
The canonical SMILES for methyl 2-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]benzoate is COC(=O)c1ccccc1/C=C1\N=C(c2ccccc2)OC1=O.
What is the InChIKey of methyl 2-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]benzoate?
The InChIKey is BAVSJELVCICTGP-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H13NO4/c1-22-17(20)14-10-6-5-9-13(14)11-15-18(21)23-16(19-15)12-7-3-2-4-8-12/h2-11H,1H3/b15-11-.
What are the key properties of methyl 2-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]benzoate?
methyl 2-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]benzoate has a molecular weight of 307.31 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]benzoate is sourced from PubChem (CID 9051989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).