5-(3,5-dichloroanilino)-3-(2,6-dichlorophenyl)-5-oxopentanoic acid

C17H13Cl4NO3 — CID 3652661

IUPAC5-(3,5-dichloroanilino)-3-(2,6-dichlorophenyl)-5-oxopentanoic acid
SMILESO=C(O)CC(CC(=O)Nc1cc(Cl)cc(Cl)c1)c1c(Cl)cccc1Cl
InChIInChI=1S/C17H13Cl4NO3/c18-10-6-11(19)8-12(7-10)22-15(23)4-9(5-16(24)25)17-13(20)2-1-3-14(17)21/h1-3,6-9H,4-5H2,(H,22,23)(H,24,25)
InChIKeyMKBCKHHWLVFAKB-UHFFFAOYSA-N
MW421.11 g/mol
LogP5.89
Rot. Bonds6

About 5-(3,5-dichloroanilino)-3-(2,6-dichlorophenyl)-5-oxopentanoic acid

5-(3,5-dichloroanilino)-3-(2,6-dichlorophenyl)-5-oxopentanoic acid (PubChem CID 3652661) has the molecular formula C17H13Cl4NO3 and a molecular weight of 421.11 g/mol. Its IUPAC name is 5-(3,5-dichloroanilino)-3-(2,6-dichlorophenyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(3,5-dichloroanilino)-3-(2,6-dichlorophenyl)-5-oxopentanoic acid
PubChem CID3652661
Molecular FormulaC17H13Cl4NO3
Molecular Weight421.11 g/mol
Exact Mass418.96
IUPAC Name5-(3,5-dichloroanilino)-3-(2,6-dichlorophenyl)-5-oxopentanoic acid
SMILESO=C(O)CC(CC(=O)Nc1cc(Cl)cc(Cl)c1)c1c(Cl)cccc1Cl
InChIInChI=1S/C17H13Cl4NO3/c18-10-6-11(19)8-12(7-10)22-15(23)4-9(5-16(24)25)17-13(20)2-1-3-14(17)21/h1-3,6-9H,4-5H2,(H,22,23)(H,24,25)
InChIKeyMKBCKHHWLVFAKB-UHFFFAOYSA-N
XLogP5.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.11
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-chloro-6-fluorophenyl)pentanedioic acid
CID 82132940
5-(3-chloroanilino)-3-methyl-5-oxopentanoic acid
CID 62965895
2-amino-4-(3,5-dichloroanilino)-4-oxobutanoic acid
CID 91337072
5-(3-chloro-4-methylanilino)-5-oxo-3-phenylpentanoic acid
CID 2826171
5-anilino-5-oxo-3-phenylpentanoic acid
CID 2812279
2-(2-chloroanilino)-N-(3,5-dichlorophenyl)acetamide
CID 54810505
3-(3,5-dichlorophenyl)pentanedioic acid
CID 10678120
4-amino-N-(3,5-dichlorophenyl)-3-methylbutanamide
CID 81070502
2-(3-chloroanilino)-N-(3,5-dichlorophenyl)acetamide
CID 54809235
N-(3-acetamidophenyl)-N'-(3,5-dichlorophenyl)propanediamide
CID 108956248
4-(3,5-dichloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 18581192
N-(3,5-dichlorophenyl)-2-pyrrol-1-ylacetamide
CID 110688645

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichloroanilino)-3-(2,6-dichlorophenyl)-5-oxopentanoic acid?
The IUPAC name of 5-(3,5-dichloroanilino)-3-(2,6-dichlorophenyl)-5-oxopentanoic acid (CID 3652661) is 5-(3,5-dichloroanilino)-3-(2,6-dichlorophenyl)-5-oxopentanoic acid.
What is the SMILES notation for 5-(3,5-dichloroanilino)-3-(2,6-dichlorophenyl)-5-oxopentanoic acid?
The canonical SMILES for 5-(3,5-dichloroanilino)-3-(2,6-dichlorophenyl)-5-oxopentanoic acid is O=C(O)CC(CC(=O)Nc1cc(Cl)cc(Cl)c1)c1c(Cl)cccc1Cl.
What is the InChIKey of 5-(3,5-dichloroanilino)-3-(2,6-dichlorophenyl)-5-oxopentanoic acid?
The InChIKey is MKBCKHHWLVFAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl4NO3/c18-10-6-11(19)8-12(7-10)22-15(23)4-9(5-16(24)25)17-13(20)2-1-3-14(17)21/h1-3,6-9H,4-5H2,(H,22,23)(H,24,25).
What are the key properties of 5-(3,5-dichloroanilino)-3-(2,6-dichlorophenyl)-5-oxopentanoic acid?
5-(3,5-dichloroanilino)-3-(2,6-dichlorophenyl)-5-oxopentanoic acid has a molecular weight of 421.11 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichloroanilino)-3-(2,6-dichlorophenyl)-5-oxopentanoic acid is sourced from PubChem (CID 3652661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).