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

C26H28Cl2N2O5 — CID 505543

IUPAC(1-methylcyclopentyl) 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)OC2(C)CCCC2)cc1
InChIInChI=1S/C26H28Cl2N2O5/c1-26(12-4-5-13-26)35-25(34)22(31)15-23(32)30(16-17-6-11-20(27)21(28)14-17)19-9-7-18(8-10-19)24(33)29(2)3/h6-11,14H,4-5,12-13,15-16H2,1-3H3
InChIKeyZFINGFZYRUQNGW-UHFFFAOYSA-N
MW519.43 g/mol
LogP5.06
Rot. Bonds8

About (1-methylcyclopentyl) 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate

(1-methylcyclopentyl) 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate (PubChem CID 505543) has the molecular formula C26H28Cl2N2O5 and a molecular weight of 519.43 g/mol. Its IUPAC name is (1-methylcyclopentyl) 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate.

Molecular Properties

Compound Name(1-methylcyclopentyl) 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate
PubChem CID505543
Molecular FormulaC26H28Cl2N2O5
Molecular Weight519.43 g/mol
Exact Mass518.14
IUPAC Name(1-methylcyclopentyl) 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)OC2(C)CCCC2)cc1
InChIInChI=1S/C26H28Cl2N2O5/c1-26(12-4-5-13-26)35-25(34)22(31)15-23(32)30(16-17-6-11-20(27)21(28)14-17)19-9-7-18(8-10-19)24(33)29(2)3/h6-11,14H,4-5,12-13,15-16H2,1-3H3
InChIKeyZFINGFZYRUQNGW-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 (1-methylcyclopentyl) 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate?
The IUPAC name of (1-methylcyclopentyl) 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate (CID 505543) is (1-methylcyclopentyl) 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate.
What is the SMILES notation for (1-methylcyclopentyl) 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate?
The canonical SMILES for (1-methylcyclopentyl) 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)OC2(C)CCCC2)cc1.
What is the InChIKey of (1-methylcyclopentyl) 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate?
The InChIKey is ZFINGFZYRUQNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N2O5/c1-26(12-4-5-13-26)35-25(34)22(31)15-23(32)30(16-17-6-11-20(27)21(28)14-17)19-9-7-18(8-10-19)24(33)29(2)3/h6-11,14H,4-5,12-13,15-16H2,1-3H3.
What are the key properties of (1-methylcyclopentyl) 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate?
(1-methylcyclopentyl) 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 (1-methylcyclopentyl) 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate is sourced from PubChem (CID 505543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).