4-[(2-chlorophenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2,4-dioxobutanoic acid

C19H17ClFNO4 — CID 10270961

IUPAC4-[(2-chlorophenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(CCc1ccc(F)cc1)Cc1ccccc1Cl
InChIInChI=1S/C19H17ClFNO4/c20-16-4-2-1-3-14(16)12-22(18(24)11-17(23)19(25)26)10-9-13-5-7-15(21)8-6-13/h1-8H,9-12H2,(H,25,26)
InChIKeyMQQZEKFMIBSAKW-UHFFFAOYSA-N
MW377.80 g/mol
LogP3.09
Rot. Bonds8

About 4-[(2-chlorophenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2,4-dioxobutanoic acid

4-[(2-chlorophenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2,4-dioxobutanoic acid (PubChem CID 10270961) has the molecular formula C19H17ClFNO4 and a molecular weight of 377.80 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2,4-dioxobutanoic acid
PubChem CID10270961
Molecular FormulaC19H17ClFNO4
Molecular Weight377.80 g/mol
Exact Mass377.08
IUPAC Name4-[(2-chlorophenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(CCc1ccc(F)cc1)Cc1ccccc1Cl
InChIInChI=1S/C19H17ClFNO4/c20-16-4-2-1-3-14(16)12-22(18(24)11-17(23)19(25)26)10-9-13-5-7-15(21)8-6-13/h1-8H,9-12H2,(H,25,26)
InChIKeyMQQZEKFMIBSAKW-UHFFFAOYSA-N
XLogP3.09
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.80
LogP ≤ 53.09
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-[(4-Fluorophenyl)methyl-methyl-amino]-2,4-bis(oxidanylidene)butanoic acid
CID 9964938
N,N-Dibenzyl-2-oxo-succinamic acid
CID 504938
N-Benzyl-2-oxo-N-phenethyl-succinamic acid
CID 504939
4-[(4-Fluorophenyl)methyl-[(2-phenylcyclopropyl)methyl]amino]-2,4-dioxobutanoic acid
CID 9947494
4-[(2-Chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoic acid
CID 9969019
4-[[3-[(4-Fluorophenyl)methyl]phenyl]methyl-methylamino]-2,4-dioxobutanoic acid
CID 10268979
4-[4-chloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid
CID 90709874
4-[(2,4-Difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoic acid
CID 90751653
4-[(3-Fluorophenyl)methyl-methylamino]-2,4-dioxobutanoic acid
CID 90784055
4-[(4-fluorophenyl)methyl-[[(1S)-2-phenylcyclopropyl]methyl]amino]-2,4-dioxobutanoic acid
CID 90785966
4-[(3-Chloro-4-fluorophenyl)methyl-methoxyamino]-2,4-dioxobutanoic acid
CID 90817927
Methyl 4-[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate
CID 90830167

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[(2-chlorophenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2,4-dioxobutanoic acid (CID 10270961) is 4-[(2-chlorophenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[(2-chlorophenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[(2-chlorophenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)N(CCc1ccc(F)cc1)Cc1ccccc1Cl.
What is the InChIKey of 4-[(2-chlorophenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2,4-dioxobutanoic acid?
The InChIKey is MQQZEKFMIBSAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFNO4/c20-16-4-2-1-3-14(16)12-22(18(24)11-17(23)19(25)26)10-9-13-5-7-15(21)8-6-13/h1-8H,9-12H2,(H,25,26).
What are the key properties of 4-[(2-chlorophenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2,4-dioxobutanoic acid?
4-[(2-chlorophenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2,4-dioxobutanoic acid has a molecular weight of 377.80 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2,4-dioxobutanoic acid is sourced from PubChem (CID 10270961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).