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

C24H25Cl3N2O5 — CID 505618

IUPACtert-butyl 4-[4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate
SMILESCN(C)C(=O)c1cc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)C(=O)OC(C)(C)C)ccc1Cl
InChIInChI=1S/C24H25Cl3N2O5/c1-24(2,3)34-23(33)20(30)12-21(31)29(13-14-6-8-18(26)19(27)10-14)15-7-9-17(25)16(11-15)22(32)28(4)5/h6-11H,12-13H2,1-5H3
InChIKeyFTBSLJAFVNUONW-UHFFFAOYSA-N
MW527.83 g/mol
LogP5.18
Rot. Bonds7

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

tert-butyl 4-[4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate (PubChem CID 505618) has the molecular formula C24H25Cl3N2O5 and a molecular weight of 527.83 g/mol. Its IUPAC name is tert-butyl 4-[4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate
PubChem CID505618
Molecular FormulaC24H25Cl3N2O5
Molecular Weight527.83 g/mol
Exact Mass526.08
IUPAC Nametert-butyl 4-[4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate
SMILESCN(C)C(=O)c1cc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)C(=O)OC(C)(C)C)ccc1Cl
InChIInChI=1S/C24H25Cl3N2O5/c1-24(2,3)34-23(33)20(30)12-21(31)29(13-14-6-8-18(26)19(27)10-14)15-7-9-17(25)16(11-15)22(32)28(4)5/h6-11H,12-13H2,1-5H3
InChIKeyFTBSLJAFVNUONW-UHFFFAOYSA-N
XLogP5.18
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.83
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate?
The IUPAC name of tert-butyl 4-[4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate (CID 505618) is tert-butyl 4-[4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate.
What is the SMILES notation for tert-butyl 4-[4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate?
The canonical SMILES for tert-butyl 4-[4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate is CN(C)C(=O)c1cc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)C(=O)OC(C)(C)C)ccc1Cl.
What is the InChIKey of tert-butyl 4-[4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate?
The InChIKey is FTBSLJAFVNUONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl3N2O5/c1-24(2,3)34-23(33)20(30)12-21(31)29(13-14-6-8-18(26)19(27)10-14)15-7-9-17(25)16(11-15)22(32)28(4)5/h6-11H,12-13H2,1-5H3.
What are the key properties of tert-butyl 4-[4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate?
tert-butyl 4-[4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate has a molecular weight of 527.83 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate is sourced from PubChem (CID 505618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).