4-(2,4-difluoroanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid

C14H18F2N2O4 — CID 18581126

IUPAC4-(2,4-difluoroanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid
SMILESCOCCCNC(CC(=O)Nc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C14H18F2N2O4/c1-22-6-2-5-17-12(14(20)21)8-13(19)18-11-4-3-9(15)7-10(11)16/h3-4,7,12,17H,2,5-6,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyQNSVIUXOSWDSAZ-UHFFFAOYSA-N
MW316.30 g/mol
LogP1.37
Rot. Bonds9

About 4-(2,4-difluoroanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid

4-(2,4-difluoroanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid (PubChem CID 18581126) has the molecular formula C14H18F2N2O4 and a molecular weight of 316.30 g/mol. Its IUPAC name is 4-(2,4-difluoroanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,4-difluoroanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid
PubChem CID18581126
Molecular FormulaC14H18F2N2O4
Molecular Weight316.30 g/mol
Exact Mass316.12
IUPAC Name4-(2,4-difluoroanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid
SMILESCOCCCNC(CC(=O)Nc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C14H18F2N2O4/c1-22-6-2-5-17-12(14(20)21)8-13(19)18-11-4-3-9(15)7-10(11)16/h3-4,7,12,17H,2,5-6,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyQNSVIUXOSWDSAZ-UHFFFAOYSA-N
XLogP1.37
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluoroanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(2,4-difluoroanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid (CID 18581126) is 4-(2,4-difluoroanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,4-difluoroanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(2,4-difluoroanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid is COCCCNC(CC(=O)Nc1ccc(F)cc1F)C(=O)O.
What is the InChIKey of 4-(2,4-difluoroanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid?
The InChIKey is QNSVIUXOSWDSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O4/c1-22-6-2-5-17-12(14(20)21)8-13(19)18-11-4-3-9(15)7-10(11)16/h3-4,7,12,17H,2,5-6,8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-(2,4-difluoroanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid?
4-(2,4-difluoroanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid has a molecular weight of 316.30 g/mol, XLogP of 1.37, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluoroanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid is sourced from PubChem (CID 18581126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).