sodium 4-(3,5-dichloroanilino)-2-(3,4-dichlorophenyl)-2-methyl-4-oxobutanoate

C17H12Cl4NNaO3 — CID 146146594

IUPACsodium 4-(3,5-dichloroanilino)-2-(3,4-dichlorophenyl)-2-methyl-4-oxobutanoate
SMILESCC(CC(=O)Nc1cc(Cl)cc(Cl)c1)(C(=O)[O-])c1ccc(Cl)c(Cl)c1.[Na+]
InChIInChI=1S/C17H13Cl4NO3.Na/c1-17(16(24)25,9-2-3-13(20)14(21)4-9)8-15(23)22-12-6-10(18)5-11(19)7-12;/h2-7H,8H2,1H3,(H,22,23)(H,24,25);/q;+1/p-1
InChIKeyUUIYTSSOJWRFQE-UHFFFAOYSA-M
MW443.09 g/mol
LogP1.34
Rot. Bonds5

About sodium 4-(3,5-dichloroanilino)-2-(3,4-dichlorophenyl)-2-methyl-4-oxobutanoate

sodium 4-(3,5-dichloroanilino)-2-(3,4-dichlorophenyl)-2-methyl-4-oxobutanoate (PubChem CID 146146594) has the molecular formula C17H12Cl4NNaO3 and a molecular weight of 443.09 g/mol. Its IUPAC name is sodium 4-(3,5-dichloroanilino)-2-(3,4-dichlorophenyl)-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Namesodium 4-(3,5-dichloroanilino)-2-(3,4-dichlorophenyl)-2-methyl-4-oxobutanoate
PubChem CID146146594
Molecular FormulaC17H12Cl4NNaO3
Molecular Weight443.09 g/mol
Exact Mass440.95
IUPAC Namesodium 4-(3,5-dichloroanilino)-2-(3,4-dichlorophenyl)-2-methyl-4-oxobutanoate
SMILESCC(CC(=O)Nc1cc(Cl)cc(Cl)c1)(C(=O)[O-])c1ccc(Cl)c(Cl)c1.[Na+]
InChIInChI=1S/C17H13Cl4NO3.Na/c1-17(16(24)25,9-2-3-13(20)14(21)4-9)8-15(23)22-12-6-10(18)5-11(19)7-12;/h2-7H,8H2,1H3,(H,22,23)(H,24,25);/q;+1/p-1
InChIKeyUUIYTSSOJWRFQE-UHFFFAOYSA-M
XLogP1.34
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.09
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-tert-butylphenyl)sulfanyl-N-(3,5-dichlorophenyl)acetamide
CID 3453386
2-(3,4-dichlorophenyl)-2-methylpropanoate
CID 51664096
2-(3,4-dichlorophenyl)-2-methyl-4-[2-(4-nitrophenyl)propan-2-ylamino]-4-oxobutanoic acid
CID 146146597
N-(3,5-dichloro-4-hydroxyphenyl)-3-hydroxy-3-phenylbutanamide
CID 110026377
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 1191670
N-(3-acetamidophenyl)-N'-(3,5-dichlorophenyl)propanediamide
CID 108956248
4-N-tert-butyl-1-N-(3,5-dichlorophenyl)benzene-1,4-dicarboxamide
CID 109048535
(3R)-5-(3,4-dichloroanilino)-3-ethyl-3-methyl-5-oxopentanoic acid
CID 8852326
2-(2-chloroanilino)-N-(3,5-dichlorophenyl)acetamide
CID 54810505
N-(3,5-dichlorophenyl)-4-oxopentanamide
CID 11839705
N-(3,5-dichlorophenyl)-2-[[5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729218
methyl (2R)-2-(3,4-dichlorophenyl)-2-methylpent-4-enoate
CID 135044392

Frequently Asked Questions

What is the IUPAC name of sodium 4-(3,5-dichloroanilino)-2-(3,4-dichlorophenyl)-2-methyl-4-oxobutanoate?
The IUPAC name of sodium 4-(3,5-dichloroanilino)-2-(3,4-dichlorophenyl)-2-methyl-4-oxobutanoate (CID 146146594) is sodium 4-(3,5-dichloroanilino)-2-(3,4-dichlorophenyl)-2-methyl-4-oxobutanoate.
What is the SMILES notation for sodium 4-(3,5-dichloroanilino)-2-(3,4-dichlorophenyl)-2-methyl-4-oxobutanoate?
The canonical SMILES for sodium 4-(3,5-dichloroanilino)-2-(3,4-dichlorophenyl)-2-methyl-4-oxobutanoate is CC(CC(=O)Nc1cc(Cl)cc(Cl)c1)(C(=O)[O-])c1ccc(Cl)c(Cl)c1.[Na+].
What is the InChIKey of sodium 4-(3,5-dichloroanilino)-2-(3,4-dichlorophenyl)-2-methyl-4-oxobutanoate?
The InChIKey is UUIYTSSOJWRFQE-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H13Cl4NO3.Na/c1-17(16(24)25,9-2-3-13(20)14(21)4-9)8-15(23)22-12-6-10(18)5-11(19)7-12;/h2-7H,8H2,1H3,(H,22,23)(H,24,25);/q;+1/p-1.
What are the key properties of sodium 4-(3,5-dichloroanilino)-2-(3,4-dichlorophenyl)-2-methyl-4-oxobutanoate?
sodium 4-(3,5-dichloroanilino)-2-(3,4-dichlorophenyl)-2-methyl-4-oxobutanoate has a molecular weight of 443.09 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(3,5-dichloroanilino)-2-(3,4-dichlorophenyl)-2-methyl-4-oxobutanoate is sourced from PubChem (CID 146146594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).