methyl 2-(2,6-difluoro-4-nitroanilino)-3-(2-formylphenyl)propanoate

C17H14F2N2O5 — CID 139215432

IUPACmethyl 2-(2,6-difluoro-4-nitroanilino)-3-(2-formylphenyl)propanoate
SMILESCOC(=O)C(Cc1ccccc1C=O)Nc1c(F)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C17H14F2N2O5/c1-26-17(23)15(6-10-4-2-3-5-11(10)9-22)20-16-13(18)7-12(21(24)25)8-14(16)19/h2-5,7-9,15,20H,6H2,1H3
InChIKeyLZXWFXFAIHSQQL-UHFFFAOYSA-N
MW364.30 g/mol
LogP2.88
Rot. Bonds7

About methyl 2-(2,6-difluoro-4-nitroanilino)-3-(2-formylphenyl)propanoate

methyl 2-(2,6-difluoro-4-nitroanilino)-3-(2-formylphenyl)propanoate (PubChem CID 139215432) has the molecular formula C17H14F2N2O5 and a molecular weight of 364.30 g/mol. Its IUPAC name is methyl 2-(2,6-difluoro-4-nitroanilino)-3-(2-formylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(2,6-difluoro-4-nitroanilino)-3-(2-formylphenyl)propanoate
PubChem CID139215432
Molecular FormulaC17H14F2N2O5
Molecular Weight364.30 g/mol
Exact Mass364.09
IUPAC Namemethyl 2-(2,6-difluoro-4-nitroanilino)-3-(2-formylphenyl)propanoate
SMILESCOC(=O)C(Cc1ccccc1C=O)Nc1c(F)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C17H14F2N2O5/c1-26-17(23)15(6-10-4-2-3-5-11(10)9-22)20-16-13(18)7-12(21(24)25)8-14(16)19/h2-5,7-9,15,20H,6H2,1H3
InChIKeyLZXWFXFAIHSQQL-UHFFFAOYSA-N
XLogP2.88
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.30
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,6-difluoro-4-nitroanilino)-3-(2-formylphenyl)propanoate?
The IUPAC name of methyl 2-(2,6-difluoro-4-nitroanilino)-3-(2-formylphenyl)propanoate (CID 139215432) is methyl 2-(2,6-difluoro-4-nitroanilino)-3-(2-formylphenyl)propanoate.
What is the SMILES notation for methyl 2-(2,6-difluoro-4-nitroanilino)-3-(2-formylphenyl)propanoate?
The canonical SMILES for methyl 2-(2,6-difluoro-4-nitroanilino)-3-(2-formylphenyl)propanoate is COC(=O)C(Cc1ccccc1C=O)Nc1c(F)cc([N+](=O)[O-])cc1F.
What is the InChIKey of methyl 2-(2,6-difluoro-4-nitroanilino)-3-(2-formylphenyl)propanoate?
The InChIKey is LZXWFXFAIHSQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O5/c1-26-17(23)15(6-10-4-2-3-5-11(10)9-22)20-16-13(18)7-12(21(24)25)8-14(16)19/h2-5,7-9,15,20H,6H2,1H3.
What are the key properties of methyl 2-(2,6-difluoro-4-nitroanilino)-3-(2-formylphenyl)propanoate?
methyl 2-(2,6-difluoro-4-nitroanilino)-3-(2-formylphenyl)propanoate has a molecular weight of 364.30 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,6-difluoro-4-nitroanilino)-3-(2-formylphenyl)propanoate is sourced from PubChem (CID 139215432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).