4-[3-(2,4-difluorophenyl)propyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid

C24H21F2NO4 — CID 504932

IUPAC4-[3-(2,4-difluorophenyl)propyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(CCCc1ccc(F)cc1F)Cc1ccc2ccccc2c1
InChIInChI=1S/C24H21F2NO4/c25-20-10-9-18(21(26)13-20)6-3-11-27(23(29)14-22(28)24(30)31)15-16-7-8-17-4-1-2-5-19(17)12-16/h1-2,4-5,7-10,12-13H,3,6,11,14-15H2,(H,30,31)
InChIKeyWGVYHYFXXMOWDG-UHFFFAOYSA-N
MW425.43 g/mol
LogP4.12
Rot. Bonds9

About 4-[3-(2,4-difluorophenyl)propyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid

4-[3-(2,4-difluorophenyl)propyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid (PubChem CID 504932) has the molecular formula C24H21F2NO4 and a molecular weight of 425.43 g/mol. Its IUPAC name is 4-[3-(2,4-difluorophenyl)propyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[3-(2,4-difluorophenyl)propyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid
PubChem CID504932
Molecular FormulaC24H21F2NO4
Molecular Weight425.43 g/mol
Exact Mass425.14
IUPAC Name4-[3-(2,4-difluorophenyl)propyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(CCCc1ccc(F)cc1F)Cc1ccc2ccccc2c1
InChIInChI=1S/C24H21F2NO4/c25-20-10-9-18(21(26)13-20)6-3-11-27(23(29)14-22(28)24(30)31)15-16-7-8-17-4-1-2-5-19(17)12-16/h1-2,4-5,7-10,12-13H,3,6,11,14-15H2,(H,30,31)
InChIKeyWGVYHYFXXMOWDG-UHFFFAOYSA-N
XLogP4.12
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-Fluoro-benzyl)-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504905
N-Naphthalen-2-ylmethyl-2-oxo-N-(2-trifluoromethyl-phenyl)-succinamic acid
CID 504908
3-Fluoro-N-naphthalen-2-ylmethyl-2-oxo-N-phenyl-succinamic acid
CID 504947
N-[3-(2,4-Difluoro-phenyl)-allyl]-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 6478532
N-Naphthalen-2-ylmethyl-2-oxo-N-(3-trifluoromethyl-phenyl)-succinamic acid
CID 504900
N-(3,5-Bis-trifluoromethyl-phenyl)-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504941
Tert-butyl 4-[(3-fluorophenyl)methyl-(2-naphthylmethyl)amino]-2,4-dioxo-butanoate
CID 505555
Tert-butyl 4-[3-(2,4-difluorophenyl)propyl-(2-naphthylmethyl)amino]-2,4-dioxo-butanoate
CID 505584
tert-butyl 4-[[(E)-3-(2,4-difluorophenyl)allyl]-(2-naphthylmethyl)amino]-2,4-dioxo-butanoate
CID 6478559
4-[2-Naphthylmethyl(3-phenylpropyl)amino]-2,4-dioxo-butanoic acid
CID 504906
N-(4-Benzyl-phenyl)-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504907
N-(2,4-Dichloro-benzyl)-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504925

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-difluorophenyl)propyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[3-(2,4-difluorophenyl)propyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid (CID 504932) is 4-[3-(2,4-difluorophenyl)propyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[3-(2,4-difluorophenyl)propyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[3-(2,4-difluorophenyl)propyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)N(CCCc1ccc(F)cc1F)Cc1ccc2ccccc2c1.
What is the InChIKey of 4-[3-(2,4-difluorophenyl)propyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid?
The InChIKey is WGVYHYFXXMOWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2NO4/c25-20-10-9-18(21(26)13-20)6-3-11-27(23(29)14-22(28)24(30)31)15-16-7-8-17-4-1-2-5-19(17)12-16/h1-2,4-5,7-10,12-13H,3,6,11,14-15H2,(H,30,31).
What are the key properties of 4-[3-(2,4-difluorophenyl)propyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid?
4-[3-(2,4-difluorophenyl)propyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid has a molecular weight of 425.43 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-difluorophenyl)propyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid is sourced from PubChem (CID 504932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).