methyl (2Z)-2-[(5E)-5-[(3-fluorophenyl)methylidene]oxolan-2-ylidene]acetate

C14H13FO3 — CID 10753052

IUPACmethyl (2Z)-2-[(5E)-5-[(3-fluorophenyl)methylidene]oxolan-2-ylidene]acetate
SMILESCOC(=O)/C=C1/CC/C(=C\c2cccc(F)c2)O1
InChIInChI=1S/C14H13FO3/c1-17-14(16)9-13-6-5-12(18-13)8-10-3-2-4-11(15)7-10/h2-4,7-9H,5-6H2,1H3/b12-8+,13-9-
InChIKeyNCAJGWQRDWWKCG-UQXQTEIVSA-N
MW248.25 g/mol
LogP3.03
Rot. Bonds2

About methyl (2Z)-2-[(5E)-5-[(3-fluorophenyl)methylidene]oxolan-2-ylidene]acetate

methyl (2Z)-2-[(5E)-5-[(3-fluorophenyl)methylidene]oxolan-2-ylidene]acetate (PubChem CID 10753052) has the molecular formula C14H13FO3 and a molecular weight of 248.25 g/mol. Its IUPAC name is methyl (2Z)-2-[(5E)-5-[(3-fluorophenyl)methylidene]oxolan-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(5E)-5-[(3-fluorophenyl)methylidene]oxolan-2-ylidene]acetate
PubChem CID10753052
Molecular FormulaC14H13FO3
Molecular Weight248.25 g/mol
Exact Mass248.08
IUPAC Namemethyl (2Z)-2-[(5E)-5-[(3-fluorophenyl)methylidene]oxolan-2-ylidene]acetate
SMILESCOC(=O)/C=C1/CC/C(=C\c2cccc(F)c2)O1
InChIInChI=1S/C14H13FO3/c1-17-14(16)9-13-6-5-12(18-13)8-10-3-2-4-11(15)7-10/h2-4,7-9H,5-6H2,1H3/b12-8+,13-9-
InChIKeyNCAJGWQRDWWKCG-UQXQTEIVSA-N
XLogP3.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2Z)-2-[(5E)-5-[(3-fluorophenyl)methylidene]oxolan-2-ylidene]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(5E)-5-[(3-fluorophenyl)methylidene]oxolan-2-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(5E)-5-[(3-fluorophenyl)methylidene]oxolan-2-ylidene]acetate (CID 10753052) is methyl (2Z)-2-[(5E)-5-[(3-fluorophenyl)methylidene]oxolan-2-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(5E)-5-[(3-fluorophenyl)methylidene]oxolan-2-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(5E)-5-[(3-fluorophenyl)methylidene]oxolan-2-ylidene]acetate is COC(=O)/C=C1/CC/C(=C\c2cccc(F)c2)O1.
What is the InChIKey of methyl (2Z)-2-[(5E)-5-[(3-fluorophenyl)methylidene]oxolan-2-ylidene]acetate?
The InChIKey is NCAJGWQRDWWKCG-UQXQTEIVSA-N. The full InChI is InChI=1S/C14H13FO3/c1-17-14(16)9-13-6-5-12(18-13)8-10-3-2-4-11(15)7-10/h2-4,7-9H,5-6H2,1H3/b12-8+,13-9-.
What are the key properties of methyl (2Z)-2-[(5E)-5-[(3-fluorophenyl)methylidene]oxolan-2-ylidene]acetate?
methyl (2Z)-2-[(5E)-5-[(3-fluorophenyl)methylidene]oxolan-2-ylidene]acetate has a molecular weight of 248.25 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(5E)-5-[(3-fluorophenyl)methylidene]oxolan-2-ylidene]acetate is sourced from PubChem (CID 10753052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).