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

C18H12FNO4 — CID 140749578

IUPACmethyl 2-[(Z)-fluoro-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccccc1/C(F)=C1/N=C(c2ccccc2)OC1=O
InChIInChI=1S/C18H12FNO4/c1-23-17(21)13-10-6-5-9-12(13)14(19)15-18(22)24-16(20-15)11-7-3-2-4-8-11/h2-10H,1H3/b15-14-
InChIKeyRPKJLEIICJEART-PFONDFGASA-N
MW325.30 g/mol
LogP3.11
Rot. Bonds3

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

methyl 2-[(Z)-fluoro-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]benzoate (PubChem CID 140749578) has the molecular formula C18H12FNO4 and a molecular weight of 325.30 g/mol. Its IUPAC name is methyl 2-[(Z)-fluoro-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(Z)-fluoro-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]benzoate
PubChem CID140749578
Molecular FormulaC18H12FNO4
Molecular Weight325.30 g/mol
Exact Mass325.08
IUPAC Namemethyl 2-[(Z)-fluoro-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccccc1/C(F)=C1/N=C(c2ccccc2)OC1=O
InChIInChI=1S/C18H12FNO4/c1-23-17(21)13-10-6-5-9-12(13)14(19)15-18(22)24-16(20-15)11-7-3-2-4-8-11/h2-10H,1H3/b15-14-
InChIKeyRPKJLEIICJEART-PFONDFGASA-N
XLogP3.11
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.30
LogP ≤ 53.11
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)-fluoro-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]benzoate?
The IUPAC name of methyl 2-[(Z)-fluoro-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]benzoate (CID 140749578) is methyl 2-[(Z)-fluoro-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]benzoate.
What is the SMILES notation for methyl 2-[(Z)-fluoro-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]benzoate?
The canonical SMILES for methyl 2-[(Z)-fluoro-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]benzoate is COC(=O)c1ccccc1/C(F)=C1/N=C(c2ccccc2)OC1=O.
What is the InChIKey of methyl 2-[(Z)-fluoro-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]benzoate?
The InChIKey is RPKJLEIICJEART-PFONDFGASA-N. The full InChI is InChI=1S/C18H12FNO4/c1-23-17(21)13-10-6-5-9-12(13)14(19)15-18(22)24-16(20-15)11-7-3-2-4-8-11/h2-10H,1H3/b15-14-.
What are the key properties of methyl 2-[(Z)-fluoro-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]benzoate?
methyl 2-[(Z)-fluoro-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]benzoate has a molecular weight of 325.30 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(Z)-fluoro-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]benzoate is sourced from PubChem (CID 140749578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).