methyl 2-(2,3-difluoro-4-nitrophenyl)-2-phenylmethoxyacetate

C16H13F2NO5 — CID 54304663

IUPACmethyl 2-(2,3-difluoro-4-nitrophenyl)-2-phenylmethoxyacetate
SMILESCOC(=O)C(OCc1ccccc1)c1ccc([N+](=O)[O-])c(F)c1F
InChIInChI=1S/C16H13F2NO5/c1-23-16(20)15(24-9-10-5-3-2-4-6-10)11-7-8-12(19(21)22)14(18)13(11)17/h2-8,15H,9H2,1H3
InChIKeySGQYWTKUSASWSI-UHFFFAOYSA-N
MW337.28 g/mol
LogP3.30
Rot. Bonds6

About methyl 2-(2,3-difluoro-4-nitrophenyl)-2-phenylmethoxyacetate

methyl 2-(2,3-difluoro-4-nitrophenyl)-2-phenylmethoxyacetate (PubChem CID 54304663) has the molecular formula C16H13F2NO5 and a molecular weight of 337.28 g/mol. Its IUPAC name is methyl 2-(2,3-difluoro-4-nitrophenyl)-2-phenylmethoxyacetate.

Molecular Properties

Compound Namemethyl 2-(2,3-difluoro-4-nitrophenyl)-2-phenylmethoxyacetate
PubChem CID54304663
Molecular FormulaC16H13F2NO5
Molecular Weight337.28 g/mol
Exact Mass337.08
IUPAC Namemethyl 2-(2,3-difluoro-4-nitrophenyl)-2-phenylmethoxyacetate
SMILESCOC(=O)C(OCc1ccccc1)c1ccc([N+](=O)[O-])c(F)c1F
InChIInChI=1S/C16H13F2NO5/c1-23-16(20)15(24-9-10-5-3-2-4-6-10)11-7-8-12(19(21)22)14(18)13(11)17/h2-8,15H,9H2,1H3
InChIKeySGQYWTKUSASWSI-UHFFFAOYSA-N
XLogP3.30
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.28
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-(2,3-difluoro-4-nitrophenyl)-2-phenylmethoxyacetate 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 2-(2,3-difluoro-4-nitrophenyl)-2-phenylmethoxyacetate?
The IUPAC name of methyl 2-(2,3-difluoro-4-nitrophenyl)-2-phenylmethoxyacetate (CID 54304663) is methyl 2-(2,3-difluoro-4-nitrophenyl)-2-phenylmethoxyacetate.
What is the SMILES notation for methyl 2-(2,3-difluoro-4-nitrophenyl)-2-phenylmethoxyacetate?
The canonical SMILES for methyl 2-(2,3-difluoro-4-nitrophenyl)-2-phenylmethoxyacetate is COC(=O)C(OCc1ccccc1)c1ccc([N+](=O)[O-])c(F)c1F.
What is the InChIKey of methyl 2-(2,3-difluoro-4-nitrophenyl)-2-phenylmethoxyacetate?
The InChIKey is SGQYWTKUSASWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO5/c1-23-16(20)15(24-9-10-5-3-2-4-6-10)11-7-8-12(19(21)22)14(18)13(11)17/h2-8,15H,9H2,1H3.
What are the key properties of methyl 2-(2,3-difluoro-4-nitrophenyl)-2-phenylmethoxyacetate?
methyl 2-(2,3-difluoro-4-nitrophenyl)-2-phenylmethoxyacetate has a molecular weight of 337.28 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,3-difluoro-4-nitrophenyl)-2-phenylmethoxyacetate is sourced from PubChem (CID 54304663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).