tert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]anilino]-2,4-dioxobutanoate

C21H21Cl2NO4 — CID 505588

IUPACtert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]anilino]-2,4-dioxobutanoate
SMILESCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C21H21Cl2NO4/c1-21(2,3)28-20(27)18(25)12-19(26)24(15-7-5-4-6-8-15)13-14-9-10-16(22)17(23)11-14/h4-11H,12-13H2,1-3H3
InChIKeyIWWCXLAPSMDYSU-UHFFFAOYSA-N
MW422.31 g/mol
LogP4.83
Rot. Bonds6

About tert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]anilino]-2,4-dioxobutanoate

tert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]anilino]-2,4-dioxobutanoate (PubChem CID 505588) has the molecular formula C21H21Cl2NO4 and a molecular weight of 422.31 g/mol. Its IUPAC name is tert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]anilino]-2,4-dioxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]anilino]-2,4-dioxobutanoate
PubChem CID505588
Molecular FormulaC21H21Cl2NO4
Molecular Weight422.31 g/mol
Exact Mass421.08
IUPAC Nametert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]anilino]-2,4-dioxobutanoate
SMILESCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C21H21Cl2NO4/c1-21(2,3)28-20(27)18(25)12-19(26)24(15-7-5-4-6-8-15)13-14-9-10-16(22)17(23)11-14/h4-11H,12-13H2,1-3H3
InChIKeyIWWCXLAPSMDYSU-UHFFFAOYSA-N
XLogP4.83
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 54.83
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]anilino]-2,4-dioxobutanoate?
The IUPAC name of tert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]anilino]-2,4-dioxobutanoate (CID 505588) is tert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]anilino]-2,4-dioxobutanoate.
What is the SMILES notation for tert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]anilino]-2,4-dioxobutanoate?
The canonical SMILES for tert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]anilino]-2,4-dioxobutanoate is CC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccccc1.
What is the InChIKey of tert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]anilino]-2,4-dioxobutanoate?
The InChIKey is IWWCXLAPSMDYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2NO4/c1-21(2,3)28-20(27)18(25)12-19(26)24(15-7-5-4-6-8-15)13-14-9-10-16(22)17(23)11-14/h4-11H,12-13H2,1-3H3.
What are the key properties of tert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]anilino]-2,4-dioxobutanoate?
tert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]anilino]-2,4-dioxobutanoate has a molecular weight of 422.31 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N-[(3,4-dichlorophenyl)methyl]anilino]-2,4-dioxobutanoate is sourced from PubChem (CID 505588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).