cyclohexyl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate

C26H28Cl2N2O5 — CID 505628

IUPACcyclohexyl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate
SMILESCN(C)C(=O)c1ccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)C(=O)OC2CCCCC2)cc1
InChIInChI=1S/C26H28Cl2N2O5/c1-29(2)25(33)18-9-11-19(12-10-18)30(16-17-8-13-21(27)22(28)14-17)24(32)15-23(31)26(34)35-20-6-4-3-5-7-20/h8-14,20H,3-7,15-16H2,1-2H3
InChIKeyZITHWTUMCKXJFA-UHFFFAOYSA-N
MW519.43 g/mol
LogP5.06
Rot. Bonds8

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

cyclohexyl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate (PubChem CID 505628) has the molecular formula C26H28Cl2N2O5 and a molecular weight of 519.43 g/mol. Its IUPAC name is cyclohexyl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate.

Molecular Properties

Compound Namecyclohexyl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate
PubChem CID505628
Molecular FormulaC26H28Cl2N2O5
Molecular Weight519.43 g/mol
Exact Mass518.14
IUPAC Namecyclohexyl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate
SMILESCN(C)C(=O)c1ccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)C(=O)OC2CCCCC2)cc1
InChIInChI=1S/C26H28Cl2N2O5/c1-29(2)25(33)18-9-11-19(12-10-18)30(16-17-8-13-21(27)22(28)14-17)24(32)15-23(31)26(34)35-20-6-4-3-5-7-20/h8-14,20H,3-7,15-16H2,1-2H3
InChIKeyZITHWTUMCKXJFA-UHFFFAOYSA-N
XLogP5.06
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.43
LogP ≤ 55.06
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'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate?
The IUPAC name of cyclohexyl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate (CID 505628) is cyclohexyl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate.
What is the SMILES notation for cyclohexyl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate?
The canonical SMILES for cyclohexyl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate is CN(C)C(=O)c1ccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)C(=O)OC2CCCCC2)cc1.
What is the InChIKey of cyclohexyl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate?
The InChIKey is ZITHWTUMCKXJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N2O5/c1-29(2)25(33)18-9-11-19(12-10-18)30(16-17-8-13-21(27)22(28)14-17)24(32)15-23(31)26(34)35-20-6-4-3-5-7-20/h8-14,20H,3-7,15-16H2,1-2H3.
What are the key properties of cyclohexyl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate?
cyclohexyl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate has a molecular weight of 519.43 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate is sourced from PubChem (CID 505628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).