4-[[3-[(4-fluorophenyl)methyl]phenyl]methyl-methylamino]-2,4-dioxobutanoic acid

C19H18FNO4 — CID 10268979

IUPAC4-[[3-[(4-fluorophenyl)methyl]phenyl]methyl-methylamino]-2,4-dioxobutanoic acid
SMILESCN(Cc1cccc(Cc2ccc(F)cc2)c1)C(=O)CC(=O)C(=O)O
InChIInChI=1S/C19H18FNO4/c1-21(18(23)11-17(22)19(24)25)12-15-4-2-3-14(10-15)9-13-5-7-16(20)8-6-13/h2-8,10H,9,11-12H2,1H3,(H,24,25)
InChIKeyXJBBUFOPMDHLJD-UHFFFAOYSA-N
MW343.35 g/mol
LogP2.42
Rot. Bonds7

About 4-[[3-[(4-fluorophenyl)methyl]phenyl]methyl-methylamino]-2,4-dioxobutanoic acid

4-[[3-[(4-fluorophenyl)methyl]phenyl]methyl-methylamino]-2,4-dioxobutanoic acid (PubChem CID 10268979) has the molecular formula C19H18FNO4 and a molecular weight of 343.35 g/mol. Its IUPAC name is 4-[[3-[(4-fluorophenyl)methyl]phenyl]methyl-methylamino]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[[3-[(4-fluorophenyl)methyl]phenyl]methyl-methylamino]-2,4-dioxobutanoic acid
PubChem CID10268979
Molecular FormulaC19H18FNO4
Molecular Weight343.35 g/mol
Exact Mass343.12
IUPAC Name4-[[3-[(4-fluorophenyl)methyl]phenyl]methyl-methylamino]-2,4-dioxobutanoic acid
SMILESCN(Cc1cccc(Cc2ccc(F)cc2)c1)C(=O)CC(=O)C(=O)O
InChIInChI=1S/C19H18FNO4/c1-21(18(23)11-17(22)19(24)25)12-15-4-2-3-14(10-15)9-13-5-7-16(20)8-6-13/h2-8,10H,9,11-12H2,1H3,(H,24,25)
InChIKeyXJBBUFOPMDHLJD-UHFFFAOYSA-N
XLogP2.42
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 52.42
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

4-(Dibenzylamino)-4-oxobutanoic acid
CID 748295
4-[(4-Fluorophenyl)methyl-methyl-amino]-2,4-bis(oxidanylidene)butanoic acid
CID 9964938
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
4-[Methyl(3-phenylpropyl)amino]-2,4-dioxobutanoic acid
CID 504885
4-[Isopropyl(3-phenylpropyl)amino]-2,4-dioxobutanoic acid
CID 504887
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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-fluorophenyl)methyl]phenyl]methyl-methylamino]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[[3-[(4-fluorophenyl)methyl]phenyl]methyl-methylamino]-2,4-dioxobutanoic acid (CID 10268979) is 4-[[3-[(4-fluorophenyl)methyl]phenyl]methyl-methylamino]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[[3-[(4-fluorophenyl)methyl]phenyl]methyl-methylamino]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[[3-[(4-fluorophenyl)methyl]phenyl]methyl-methylamino]-2,4-dioxobutanoic acid is CN(Cc1cccc(Cc2ccc(F)cc2)c1)C(=O)CC(=O)C(=O)O.
What is the InChIKey of 4-[[3-[(4-fluorophenyl)methyl]phenyl]methyl-methylamino]-2,4-dioxobutanoic acid?
The InChIKey is XJBBUFOPMDHLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO4/c1-21(18(23)11-17(22)19(24)25)12-15-4-2-3-14(10-15)9-13-5-7-16(20)8-6-13/h2-8,10H,9,11-12H2,1H3,(H,24,25).
What are the key properties of 4-[[3-[(4-fluorophenyl)methyl]phenyl]methyl-methylamino]-2,4-dioxobutanoic acid?
4-[[3-[(4-fluorophenyl)methyl]phenyl]methyl-methylamino]-2,4-dioxobutanoic acid has a molecular weight of 343.35 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-fluorophenyl)methyl]phenyl]methyl-methylamino]-2,4-dioxobutanoic acid is sourced from PubChem (CID 10268979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).