2-methylbutan-2-yl 4-[N-[(3,4-dichlorophenyl)methyl]-3-(dimethylcarbamoyl)-4-methylanilino]-2,4-dioxobutanoate

C26H30Cl2N2O5 — CID 505642

IUPAC2-methylbutan-2-yl 4-[N-[(3,4-dichlorophenyl)methyl]-3-(dimethylcarbamoyl)-4-methylanilino]-2,4-dioxobutanoate
SMILESCCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccc(C)c(C(=O)N(C)C)c1
InChIInChI=1S/C26H30Cl2N2O5/c1-7-26(3,4)35-25(34)22(31)14-23(32)30(15-17-9-11-20(27)21(28)12-17)18-10-8-16(2)19(13-18)24(33)29(5)6/h8-13H,7,14-15H2,1-6H3
InChIKeyYFLCQDUELIXPNZ-UHFFFAOYSA-N
MW521.44 g/mol
LogP5.23
Rot. Bonds9

About 2-methylbutan-2-yl 4-[N-[(3,4-dichlorophenyl)methyl]-3-(dimethylcarbamoyl)-4-methylanilino]-2,4-dioxobutanoate

2-methylbutan-2-yl 4-[N-[(3,4-dichlorophenyl)methyl]-3-(dimethylcarbamoyl)-4-methylanilino]-2,4-dioxobutanoate (PubChem CID 505642) has the molecular formula C26H30Cl2N2O5 and a molecular weight of 521.44 g/mol. Its IUPAC name is 2-methylbutan-2-yl 4-[N-[(3,4-dichlorophenyl)methyl]-3-(dimethylcarbamoyl)-4-methylanilino]-2,4-dioxobutanoate.

Molecular Properties

Compound Name2-methylbutan-2-yl 4-[N-[(3,4-dichlorophenyl)methyl]-3-(dimethylcarbamoyl)-4-methylanilino]-2,4-dioxobutanoate
PubChem CID505642
Molecular FormulaC26H30Cl2N2O5
Molecular Weight521.44 g/mol
Exact Mass520.15
IUPAC Name2-methylbutan-2-yl 4-[N-[(3,4-dichlorophenyl)methyl]-3-(dimethylcarbamoyl)-4-methylanilino]-2,4-dioxobutanoate
SMILESCCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccc(C)c(C(=O)N(C)C)c1
InChIInChI=1S/C26H30Cl2N2O5/c1-7-26(3,4)35-25(34)22(31)14-23(32)30(15-17-9-11-20(27)21(28)12-17)18-10-8-16(2)19(13-18)24(33)29(5)6/h8-13H,7,14-15H2,1-6H3
InChIKeyYFLCQDUELIXPNZ-UHFFFAOYSA-N
XLogP5.23
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.44
LogP ≤ 55.23
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 2-methylbutan-2-yl 4-[N-[(3,4-dichlorophenyl)methyl]-3-(dimethylcarbamoyl)-4-methylanilino]-2,4-dioxobutanoate?
The IUPAC name of 2-methylbutan-2-yl 4-[N-[(3,4-dichlorophenyl)methyl]-3-(dimethylcarbamoyl)-4-methylanilino]-2,4-dioxobutanoate (CID 505642) is 2-methylbutan-2-yl 4-[N-[(3,4-dichlorophenyl)methyl]-3-(dimethylcarbamoyl)-4-methylanilino]-2,4-dioxobutanoate.
What is the SMILES notation for 2-methylbutan-2-yl 4-[N-[(3,4-dichlorophenyl)methyl]-3-(dimethylcarbamoyl)-4-methylanilino]-2,4-dioxobutanoate?
The canonical SMILES for 2-methylbutan-2-yl 4-[N-[(3,4-dichlorophenyl)methyl]-3-(dimethylcarbamoyl)-4-methylanilino]-2,4-dioxobutanoate is CCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccc(C)c(C(=O)N(C)C)c1.
What is the InChIKey of 2-methylbutan-2-yl 4-[N-[(3,4-dichlorophenyl)methyl]-3-(dimethylcarbamoyl)-4-methylanilino]-2,4-dioxobutanoate?
The InChIKey is YFLCQDUELIXPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N2O5/c1-7-26(3,4)35-25(34)22(31)14-23(32)30(15-17-9-11-20(27)21(28)12-17)18-10-8-16(2)19(13-18)24(33)29(5)6/h8-13H,7,14-15H2,1-6H3.
What are the key properties of 2-methylbutan-2-yl 4-[N-[(3,4-dichlorophenyl)methyl]-3-(dimethylcarbamoyl)-4-methylanilino]-2,4-dioxobutanoate?
2-methylbutan-2-yl 4-[N-[(3,4-dichlorophenyl)methyl]-3-(dimethylcarbamoyl)-4-methylanilino]-2,4-dioxobutanoate has a molecular weight of 521.44 g/mol, XLogP of 5.23, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 4-[N-[(3,4-dichlorophenyl)methyl]-3-(dimethylcarbamoyl)-4-methylanilino]-2,4-dioxobutanoate is sourced from PubChem (CID 505642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).