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

C23H24Cl2FNO4 — CID 505577

IUPACtert-butyl 4-[3,4-dichloro-N-[3-(4-fluorophenyl)propyl]anilino]-2,4-dioxobutanoate
SMILESCC(C)(C)OC(=O)C(=O)CC(=O)N(CCCc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H24Cl2FNO4/c1-23(2,3)31-22(30)20(28)14-21(29)27(17-10-11-18(24)19(25)13-17)12-4-5-15-6-8-16(26)9-7-15/h6-11,13H,4-5,12,14H2,1-3H3
InChIKeyRLBYNXRKPRORHN-UHFFFAOYSA-N
MW468.35 g/mol
LogP5.40
Rot. Bonds8

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

tert-butyl 4-[3,4-dichloro-N-[3-(4-fluorophenyl)propyl]anilino]-2,4-dioxobutanoate (PubChem CID 505577) has the molecular formula C23H24Cl2FNO4 and a molecular weight of 468.35 g/mol. Its IUPAC name is tert-butyl 4-[3,4-dichloro-N-[3-(4-fluorophenyl)propyl]anilino]-2,4-dioxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[3,4-dichloro-N-[3-(4-fluorophenyl)propyl]anilino]-2,4-dioxobutanoate
PubChem CID505577
Molecular FormulaC23H24Cl2FNO4
Molecular Weight468.35 g/mol
Exact Mass467.11
IUPAC Nametert-butyl 4-[3,4-dichloro-N-[3-(4-fluorophenyl)propyl]anilino]-2,4-dioxobutanoate
SMILESCC(C)(C)OC(=O)C(=O)CC(=O)N(CCCc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H24Cl2FNO4/c1-23(2,3)31-22(30)20(28)14-21(29)27(17-10-11-18(24)19(25)13-17)12-4-5-15-6-8-16(26)9-7-15/h6-11,13H,4-5,12,14H2,1-3H3
InChIKeyRLBYNXRKPRORHN-UHFFFAOYSA-N
XLogP5.40
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.35
LogP ≤ 55.40
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-(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
tert-butyl 2,4-dioxo-4-[N-(3-phenylpropyl)anilino]butanoate
CID 505541
[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
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-(4-fluorophenyl)propyl]anilino]-2,4-dioxobutanoate?
The IUPAC name of tert-butyl 4-[3,4-dichloro-N-[3-(4-fluorophenyl)propyl]anilino]-2,4-dioxobutanoate (CID 505577) is tert-butyl 4-[3,4-dichloro-N-[3-(4-fluorophenyl)propyl]anilino]-2,4-dioxobutanoate.
What is the SMILES notation for tert-butyl 4-[3,4-dichloro-N-[3-(4-fluorophenyl)propyl]anilino]-2,4-dioxobutanoate?
The canonical SMILES for tert-butyl 4-[3,4-dichloro-N-[3-(4-fluorophenyl)propyl]anilino]-2,4-dioxobutanoate is CC(C)(C)OC(=O)C(=O)CC(=O)N(CCCc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl 4-[3,4-dichloro-N-[3-(4-fluorophenyl)propyl]anilino]-2,4-dioxobutanoate?
The InChIKey is RLBYNXRKPRORHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2FNO4/c1-23(2,3)31-22(30)20(28)14-21(29)27(17-10-11-18(24)19(25)13-17)12-4-5-15-6-8-16(26)9-7-15/h6-11,13H,4-5,12,14H2,1-3H3.
What are the key properties of tert-butyl 4-[3,4-dichloro-N-[3-(4-fluorophenyl)propyl]anilino]-2,4-dioxobutanoate?
tert-butyl 4-[3,4-dichloro-N-[3-(4-fluorophenyl)propyl]anilino]-2,4-dioxobutanoate has a molecular weight of 468.35 g/mol, XLogP of 5.40, 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-(4-fluorophenyl)propyl]anilino]-2,4-dioxobutanoate is sourced from PubChem (CID 505577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).