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

C26H30Cl2N2O5 — CID 504879

IUPAC3-methylpentan-3-yl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate
SMILESCCC(C)(CC)OC(=O)C(=O)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C26H30Cl2N2O5/c1-6-26(3,7-2)35-25(34)22(31)15-23(32)30(16-17-8-13-20(27)21(28)14-17)19-11-9-18(10-12-19)24(33)29(4)5/h8-14H,6-7,15-16H2,1-5H3
InChIKeyRTWHRGNCMFKLKD-UHFFFAOYSA-N
MW521.44 g/mol
LogP5.31
Rot. Bonds10

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

3-methylpentan-3-yl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate (PubChem CID 504879) has the molecular formula C26H30Cl2N2O5 and a molecular weight of 521.44 g/mol. Its IUPAC name is 3-methylpentan-3-yl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate.

Molecular Properties

Compound Name3-methylpentan-3-yl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate
PubChem CID504879
Molecular FormulaC26H30Cl2N2O5
Molecular Weight521.44 g/mol
Exact Mass520.15
IUPAC Name3-methylpentan-3-yl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate
SMILESCCC(C)(CC)OC(=O)C(=O)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C26H30Cl2N2O5/c1-6-26(3,7-2)35-25(34)22(31)15-23(32)30(16-17-8-13-20(27)21(28)14-17)19-11-9-18(10-12-19)24(33)29(4)5/h8-14H,6-7,15-16H2,1-5H3
InChIKeyRTWHRGNCMFKLKD-UHFFFAOYSA-N
XLogP5.31
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.44
LogP ≤ 55.31
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 3-methylpentan-3-yl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate?
The IUPAC name of 3-methylpentan-3-yl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate (CID 504879) is 3-methylpentan-3-yl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate.
What is the SMILES notation for 3-methylpentan-3-yl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate?
The canonical SMILES for 3-methylpentan-3-yl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate is CCC(C)(CC)OC(=O)C(=O)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccc(C(=O)N(C)C)cc1.
What is the InChIKey of 3-methylpentan-3-yl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate?
The InChIKey is RTWHRGNCMFKLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N2O5/c1-6-26(3,7-2)35-25(34)22(31)15-23(32)30(16-17-8-13-20(27)21(28)14-17)19-11-9-18(10-12-19)24(33)29(4)5/h8-14H,6-7,15-16H2,1-5H3.
What are the key properties of 3-methylpentan-3-yl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate?
3-methylpentan-3-yl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate has a molecular weight of 521.44 g/mol, XLogP of 5.31, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentan-3-yl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate is sourced from PubChem (CID 504879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).