tert-butyl 4-[3,4-dichloro-N-[3-(2,4-difluorophenyl)propyl]anilino]-2,4-dioxobutanoate

C23H23Cl2F2NO4 — CID 505582

IUPACtert-butyl 4-[3,4-dichloro-N-[3-(2,4-difluorophenyl)propyl]anilino]-2,4-dioxobutanoate
SMILESCC(C)(C)OC(=O)C(=O)CC(=O)N(CCCc1ccc(F)cc1F)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H23Cl2F2NO4/c1-23(2,3)32-22(31)20(29)13-21(30)28(16-8-9-17(24)18(25)12-16)10-4-5-14-6-7-15(26)11-19(14)27/h6-9,11-12H,4-5,10,13H2,1-3H3
InChIKeyCBPSVFQOVKGECC-UHFFFAOYSA-N
MW486.34 g/mol
LogP5.54
Rot. Bonds8

About tert-butyl 4-[3,4-dichloro-N-[3-(2,4-difluorophenyl)propyl]anilino]-2,4-dioxobutanoate

tert-butyl 4-[3,4-dichloro-N-[3-(2,4-difluorophenyl)propyl]anilino]-2,4-dioxobutanoate (PubChem CID 505582) has the molecular formula C23H23Cl2F2NO4 and a molecular weight of 486.34 g/mol. Its IUPAC name is tert-butyl 4-[3,4-dichloro-N-[3-(2,4-difluorophenyl)propyl]anilino]-2,4-dioxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[3,4-dichloro-N-[3-(2,4-difluorophenyl)propyl]anilino]-2,4-dioxobutanoate
PubChem CID505582
Molecular FormulaC23H23Cl2F2NO4
Molecular Weight486.34 g/mol
Exact Mass485.10
IUPAC Nametert-butyl 4-[3,4-dichloro-N-[3-(2,4-difluorophenyl)propyl]anilino]-2,4-dioxobutanoate
SMILESCC(C)(C)OC(=O)C(=O)CC(=O)N(CCCc1ccc(F)cc1F)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H23Cl2F2NO4/c1-23(2,3)32-22(31)20(29)13-21(30)28(16-8-9-17(24)18(25)12-16)10-4-5-14-6-7-15(26)11-19(14)27/h6-9,11-12H,4-5,10,13H2,1-3H3
InChIKeyCBPSVFQOVKGECC-UHFFFAOYSA-N
XLogP5.54
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.34
LogP ≤ 55.54
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
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
[1-[4-[(3,4-Dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate
CID 18539131
(2,2,2-Trifluoroacetyl) 4-[4-[(3,4-dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-4-oxobutanoate
CID 87726966
4-[4-chloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid
CID 90709874
methyl 4-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoate
CID 91055942
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-[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 tert-butyl 4-[3,4-dichloro-N-[3-(2,4-difluorophenyl)propyl]anilino]-2,4-dioxobutanoate?
The IUPAC name of tert-butyl 4-[3,4-dichloro-N-[3-(2,4-difluorophenyl)propyl]anilino]-2,4-dioxobutanoate (CID 505582) is tert-butyl 4-[3,4-dichloro-N-[3-(2,4-difluorophenyl)propyl]anilino]-2,4-dioxobutanoate.
What is the SMILES notation for tert-butyl 4-[3,4-dichloro-N-[3-(2,4-difluorophenyl)propyl]anilino]-2,4-dioxobutanoate?
The canonical SMILES for tert-butyl 4-[3,4-dichloro-N-[3-(2,4-difluorophenyl)propyl]anilino]-2,4-dioxobutanoate is CC(C)(C)OC(=O)C(=O)CC(=O)N(CCCc1ccc(F)cc1F)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl 4-[3,4-dichloro-N-[3-(2,4-difluorophenyl)propyl]anilino]-2,4-dioxobutanoate?
The InChIKey is CBPSVFQOVKGECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2F2NO4/c1-23(2,3)32-22(31)20(29)13-21(30)28(16-8-9-17(24)18(25)12-16)10-4-5-14-6-7-15(26)11-19(14)27/h6-9,11-12H,4-5,10,13H2,1-3H3.
What are the key properties of tert-butyl 4-[3,4-dichloro-N-[3-(2,4-difluorophenyl)propyl]anilino]-2,4-dioxobutanoate?
tert-butyl 4-[3,4-dichloro-N-[3-(2,4-difluorophenyl)propyl]anilino]-2,4-dioxobutanoate has a molecular weight of 486.34 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3,4-dichloro-N-[3-(2,4-difluorophenyl)propyl]anilino]-2,4-dioxobutanoate is sourced from PubChem (CID 505582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).