diethyl 2-[amino-(2,4-difluoro-3-methylphenyl)methylidene]propanedioate

C15H17F2NO4 — CID 70542867

IUPACdiethyl 2-[amino-(2,4-difluoro-3-methylphenyl)methylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(N)c1ccc(F)c(C)c1F
InChIInChI=1S/C15H17F2NO4/c1-4-21-14(19)11(15(20)22-5-2)13(18)9-6-7-10(16)8(3)12(9)17/h6-7H,4-5,18H2,1-3H3
InChIKeyHKXRIIPCNZXOTR-UHFFFAOYSA-N
MW313.30 g/mol
LogP2.07
Rot. Bonds5

About diethyl 2-[amino-(2,4-difluoro-3-methylphenyl)methylidene]propanedioate

diethyl 2-[amino-(2,4-difluoro-3-methylphenyl)methylidene]propanedioate (PubChem CID 70542867) has the molecular formula C15H17F2NO4 and a molecular weight of 313.30 g/mol. Its IUPAC name is diethyl 2-[amino-(2,4-difluoro-3-methylphenyl)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[amino-(2,4-difluoro-3-methylphenyl)methylidene]propanedioate
PubChem CID70542867
Molecular FormulaC15H17F2NO4
Molecular Weight313.30 g/mol
Exact Mass313.11
IUPAC Namediethyl 2-[amino-(2,4-difluoro-3-methylphenyl)methylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(N)c1ccc(F)c(C)c1F
InChIInChI=1S/C15H17F2NO4/c1-4-21-14(19)11(15(20)22-5-2)13(18)9-6-7-10(16)8(3)12(9)17/h6-7H,4-5,18H2,1-3H3
InChIKeyHKXRIIPCNZXOTR-UHFFFAOYSA-N
XLogP2.07
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[amino-(2,4-difluoro-3-methylphenyl)methylidene]propanedioate?
The IUPAC name of diethyl 2-[amino-(2,4-difluoro-3-methylphenyl)methylidene]propanedioate (CID 70542867) is diethyl 2-[amino-(2,4-difluoro-3-methylphenyl)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[amino-(2,4-difluoro-3-methylphenyl)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[amino-(2,4-difluoro-3-methylphenyl)methylidene]propanedioate is CCOC(=O)C(C(=O)OCC)=C(N)c1ccc(F)c(C)c1F.
What is the InChIKey of diethyl 2-[amino-(2,4-difluoro-3-methylphenyl)methylidene]propanedioate?
The InChIKey is HKXRIIPCNZXOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO4/c1-4-21-14(19)11(15(20)22-5-2)13(18)9-6-7-10(16)8(3)12(9)17/h6-7H,4-5,18H2,1-3H3.
What are the key properties of diethyl 2-[amino-(2,4-difluoro-3-methylphenyl)methylidene]propanedioate?
diethyl 2-[amino-(2,4-difluoro-3-methylphenyl)methylidene]propanedioate has a molecular weight of 313.30 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[amino-(2,4-difluoro-3-methylphenyl)methylidene]propanedioate is sourced from PubChem (CID 70542867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).