methyl 4-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoate

C18H14Cl2FNO4 — CID 91055942

IUPACmethyl 4-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)N(Cc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H14Cl2FNO4/c1-26-18(25)16(23)9-17(24)22(10-11-2-4-12(21)5-3-11)13-6-7-14(19)15(20)8-13/h2-8H,9-10H2,1H3
InChIKeySMLOECFMFGFSAV-UHFFFAOYSA-N
MW398.22 g/mol
LogP3.80
Rot. Bonds6

About methyl 4-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoate

methyl 4-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoate (PubChem CID 91055942) has the molecular formula C18H14Cl2FNO4 and a molecular weight of 398.22 g/mol. Its IUPAC name is methyl 4-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoate.

Molecular Properties

Compound Namemethyl 4-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoate
PubChem CID91055942
Molecular FormulaC18H14Cl2FNO4
Molecular Weight398.22 g/mol
Exact Mass397.03
IUPAC Namemethyl 4-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)N(Cc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H14Cl2FNO4/c1-26-18(25)16(23)9-17(24)22(10-11-2-4-12(21)5-3-11)13-6-7-14(19)15(20)8-13/h2-8H,9-10H2,1H3
InChIKeySMLOECFMFGFSAV-UHFFFAOYSA-N
XLogP3.80
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.22
LogP ≤ 53.80
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

4-[3,4-dichloro-N-[3-(2,4-difluorophenyl)propyl]anilino]-2,4-dioxo-butanoic acid
CID 504933
tert-butyl 4-[3,4-dichloro-N-[3-(4-fluorophenyl)propyl]anilino]-2,4-dioxo-butanoate
CID 505577
tert-butyl 4-[3,4-dichloro-N-[3-(2,4-difluorophenyl)propyl]anilino]-2,4-dioxo-butanoate
CID 505582
N-(3,4-Dichloro-phenyl)-N-[3-(2,4-difluoro-phenyl)-allyl]-2-oxo-succinamic acid
CID 6478531
tert-butyl 4-(3,4-dichloro-N-[(E)-3-(2,4-difluorophenyl)allyl]anilino)-2,4-dioxo-butanoate
CID 6478558
4-[4-chloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid
CID 90709874
N-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide
CID 90713739
4-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid
CID 91467441
4-[3,4-dichloro-N-[3-(4-fluorophenyl)propyl]anilino]-2,4-dioxobutanoic acid
CID 142214461
4-[3,4-dichloro-N-[(6-fluoronaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoic acid
CID 142214479
4-[3,4-dichloro-N-[3-(4-chlorophenyl)propyl]anilino]-2,4-dioxo-butanoic acid
CID 504922
N-(3,4-Dichloro-benzyl)-2-oxo-N-phenyl-succinamic acid
CID 504937

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoate?
The IUPAC name of methyl 4-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoate (CID 91055942) is methyl 4-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoate.
What is the SMILES notation for methyl 4-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoate?
The canonical SMILES for methyl 4-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoate is COC(=O)C(=O)CC(=O)N(Cc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 4-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoate?
The InChIKey is SMLOECFMFGFSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2FNO4/c1-26-18(25)16(23)9-17(24)22(10-11-2-4-12(21)5-3-11)13-6-7-14(19)15(20)8-13/h2-8H,9-10H2,1H3.
What are the key properties of methyl 4-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoate?
methyl 4-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoate has a molecular weight of 398.22 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoate is sourced from PubChem (CID 91055942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).