methyl 4-[(4-fluoronaphthalen-1-yl)methyl-methylamino]-2,4-dioxobutanoate

C17H16FNO4 — CID 91573069

IUPACmethyl 4-[(4-fluoronaphthalen-1-yl)methyl-methylamino]-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)N(C)Cc1ccc(F)c2ccccc12
InChIInChI=1S/C17H16FNO4/c1-19(16(21)9-15(20)17(22)23-2)10-11-7-8-14(18)13-6-4-3-5-12(11)13/h3-8H,9-10H2,1-2H3
InChIKeyCTUZTEIISWOGDU-UHFFFAOYSA-N
MW317.32 g/mol
LogP2.07
Rot. Bonds5

About methyl 4-[(4-fluoronaphthalen-1-yl)methyl-methylamino]-2,4-dioxobutanoate

methyl 4-[(4-fluoronaphthalen-1-yl)methyl-methylamino]-2,4-dioxobutanoate (PubChem CID 91573069) has the molecular formula C17H16FNO4 and a molecular weight of 317.32 g/mol. Its IUPAC name is methyl 4-[(4-fluoronaphthalen-1-yl)methyl-methylamino]-2,4-dioxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(4-fluoronaphthalen-1-yl)methyl-methylamino]-2,4-dioxobutanoate
PubChem CID91573069
Molecular FormulaC17H16FNO4
Molecular Weight317.32 g/mol
Exact Mass317.11
IUPAC Namemethyl 4-[(4-fluoronaphthalen-1-yl)methyl-methylamino]-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)N(C)Cc1ccc(F)c2ccccc12
InChIInChI=1S/C17H16FNO4/c1-19(16(21)9-15(20)17(22)23-2)10-11-7-8-14(18)13-6-4-3-5-12(11)13/h3-8H,9-10H2,1-2H3
InChIKeyCTUZTEIISWOGDU-UHFFFAOYSA-N
XLogP2.07
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[3-(2,4-Difluoro-phenyl)-allyl]-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 6478532
4-[3-(2,4-Difluorophenyl)propyl-(2-naphthylmethyl)amino]-2,4-dioxo-butanoic acid
CID 504932
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
4-[Isopentyl(2-naphthylmethyl)amino]-2,4-dioxo-butanoic acid
CID 504926
N-Cyclohexylmethyl-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504929
N-Isobutyl-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504934
N-Benzyl-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504935
N-Naphthalen-2-ylmethyl-2-oxo-N-phenethyl-succinamic acid
CID 504936

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-fluoronaphthalen-1-yl)methyl-methylamino]-2,4-dioxobutanoate?
The IUPAC name of methyl 4-[(4-fluoronaphthalen-1-yl)methyl-methylamino]-2,4-dioxobutanoate (CID 91573069) is methyl 4-[(4-fluoronaphthalen-1-yl)methyl-methylamino]-2,4-dioxobutanoate.
What is the SMILES notation for methyl 4-[(4-fluoronaphthalen-1-yl)methyl-methylamino]-2,4-dioxobutanoate?
The canonical SMILES for methyl 4-[(4-fluoronaphthalen-1-yl)methyl-methylamino]-2,4-dioxobutanoate is COC(=O)C(=O)CC(=O)N(C)Cc1ccc(F)c2ccccc12.
What is the InChIKey of methyl 4-[(4-fluoronaphthalen-1-yl)methyl-methylamino]-2,4-dioxobutanoate?
The InChIKey is CTUZTEIISWOGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO4/c1-19(16(21)9-15(20)17(22)23-2)10-11-7-8-14(18)13-6-4-3-5-12(11)13/h3-8H,9-10H2,1-2H3.
What are the key properties of methyl 4-[(4-fluoronaphthalen-1-yl)methyl-methylamino]-2,4-dioxobutanoate?
methyl 4-[(4-fluoronaphthalen-1-yl)methyl-methylamino]-2,4-dioxobutanoate has a molecular weight of 317.32 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-fluoronaphthalen-1-yl)methyl-methylamino]-2,4-dioxobutanoate is sourced from PubChem (CID 91573069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).