4-[(3-fluorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid

C22H18FNO4 — CID 504905

IUPAC4-[(3-fluorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(Cc1cccc(F)c1)Cc1ccc2ccccc2c1
InChIInChI=1S/C22H18FNO4/c23-19-7-3-4-15(11-19)13-24(21(26)12-20(25)22(27)28)14-16-8-9-17-5-1-2-6-18(17)10-16/h1-11H,12-14H2,(H,27,28)
InChIKeyLAXNQLBYVXHXAL-UHFFFAOYSA-N
MW379.39 g/mol
LogP3.55
Rot. Bonds7

About 4-[(3-fluorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid

4-[(3-fluorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid (PubChem CID 504905) has the molecular formula C22H18FNO4 and a molecular weight of 379.39 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid
PubChem CID504905
Molecular FormulaC22H18FNO4
Molecular Weight379.39 g/mol
Exact Mass379.12
IUPAC Name4-[(3-fluorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(Cc1cccc(F)c1)Cc1ccc2ccccc2c1
InChIInChI=1S/C22H18FNO4/c23-19-7-3-4-15(11-19)13-24(21(26)12-20(25)22(27)28)14-16-8-9-17-5-1-2-6-18(17)10-16/h1-11H,12-14H2,(H,27,28)
InChIKeyLAXNQLBYVXHXAL-UHFFFAOYSA-N
XLogP3.55
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.55
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-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
4-[3-(2,4-Difluorophenyl)propyl-(2-naphthylmethyl)amino]-2,4-dioxo-butanoic acid
CID 504932
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-[(3,4-Dichlorobenzyl)(2-naphthylmethyl)amino]-2,4-dioxobutanoic acid
CID 504883
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

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[(3-fluorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid (CID 504905) is 4-[(3-fluorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[(3-fluorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[(3-fluorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)N(Cc1cccc(F)c1)Cc1ccc2ccccc2c1.
What is the InChIKey of 4-[(3-fluorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid?
The InChIKey is LAXNQLBYVXHXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FNO4/c23-19-7-3-4-15(11-19)13-24(21(26)12-20(25)22(27)28)14-16-8-9-17-5-1-2-6-18(17)10-16/h1-11H,12-14H2,(H,27,28).
What are the key properties of 4-[(3-fluorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid?
4-[(3-fluorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid has a molecular weight of 379.39 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid is sourced from PubChem (CID 504905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).