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

C27H32Cl2N2O5 — CID 505684

IUPAC2,4-dimethylpentan-2-yl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate
SMILESCC(C)CC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C27H32Cl2N2O5/c1-17(2)15-27(3,4)36-26(35)23(32)14-24(33)31(16-18-7-12-21(28)22(29)13-18)20-10-8-19(9-11-20)25(34)30(5)6/h7-13,17H,14-16H2,1-6H3
InChIKeyQPBVILJHTBKHOG-UHFFFAOYSA-N
MW535.47 g/mol
LogP5.56
Rot. Bonds10

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

2,4-dimethylpentan-2-yl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate (PubChem CID 505684) has the molecular formula C27H32Cl2N2O5 and a molecular weight of 535.47 g/mol. Its IUPAC name is 2,4-dimethylpentan-2-yl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate.

Molecular Properties

Compound Name2,4-dimethylpentan-2-yl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate
PubChem CID505684
Molecular FormulaC27H32Cl2N2O5
Molecular Weight535.47 g/mol
Exact Mass534.17
IUPAC Name2,4-dimethylpentan-2-yl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate
SMILESCC(C)CC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C27H32Cl2N2O5/c1-17(2)15-27(3,4)36-26(35)23(32)14-24(33)31(16-18-7-12-21(28)22(29)13-18)20-10-8-19(9-11-20)25(34)30(5)6/h7-13,17H,14-16H2,1-6H3
InChIKeyQPBVILJHTBKHOG-UHFFFAOYSA-N
XLogP5.56
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.47
LogP ≤ 55.56
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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Related Compounds

2-methylbutan-2-yl 4-[N-[(3,5-dichlorophenyl)methyl]-3-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate
CID 505676
2-chloro-4-[[4-(1-cyclohexyl-2-methylpropan-2-yl)oxy-3,4-dioxobutanoyl]-[(3,4-dichlorophenyl)methyl]amino]benzoic acid
CID 505727
4-[(3,4-dichlorophenyl)methyl-(3,4-dioxo-5-phenylpentanoyl)amino]benzoic acid
CID 504973
4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-diethylbenzamide
CID 505274
4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid
CID 504981
3-[(3,4-dichlorophenyl)methyl-[3-(3-hydroxy-2-pyridinyl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide
CID 505342
2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide
CID 505309
tert-butyl 4-[4-chloro-N-(naphthalen-2-ylmethyl)-3-nitroanilino]-2,4-dioxobutanoate
CID 505575
3-[(4-amino-3-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
CID 505201
2-chloro-4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N-(2-hydroxyethyl)-N-methylbenzamide
CID 505288
4-[(3,4-dimethylphenyl)methyl-[4-[methyl(2-methylbutan-2-yl)amino]-3,4-dioxobutanoyl]amino]benzoic acid
CID 142214563
3-[(3,5-dichloro-4-methoxyphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
CID 505215

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentan-2-yl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate?
The IUPAC name of 2,4-dimethylpentan-2-yl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate (CID 505684) is 2,4-dimethylpentan-2-yl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate.
What is the SMILES notation for 2,4-dimethylpentan-2-yl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate?
The canonical SMILES for 2,4-dimethylpentan-2-yl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate is CC(C)CC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccc(C(=O)N(C)C)cc1.
What is the InChIKey of 2,4-dimethylpentan-2-yl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate?
The InChIKey is QPBVILJHTBKHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N2O5/c1-17(2)15-27(3,4)36-26(35)23(32)14-24(33)31(16-18-7-12-21(28)22(29)13-18)20-10-8-19(9-11-20)25(34)30(5)6/h7-13,17H,14-16H2,1-6H3.
What are the key properties of 2,4-dimethylpentan-2-yl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate?
2,4-dimethylpentan-2-yl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate has a molecular weight of 535.47 g/mol, XLogP of 5.56, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpentan-2-yl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate is sourced from PubChem (CID 505684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).