4-[3-chloro-4-(4-chlorophenoxy)anilino]-4-oxobutanoic acid

C16H13Cl2NO4 — CID 3746788

IUPAC4-[3-chloro-4-(4-chlorophenoxy)anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C16H13Cl2NO4/c17-10-1-4-12(5-2-10)23-14-6-3-11(9-13(14)18)19-15(20)7-8-16(21)22/h1-6,9H,7-8H2,(H,19,20)(H,21,22)
InChIKeyIIRJUWJBWJFYHX-UHFFFAOYSA-N
MW354.19 g/mol
LogP4.59
Rot. Bonds6

About 4-[3-chloro-4-(4-chlorophenoxy)anilino]-4-oxobutanoic acid

4-[3-chloro-4-(4-chlorophenoxy)anilino]-4-oxobutanoic acid (PubChem CID 3746788) has the molecular formula C16H13Cl2NO4 and a molecular weight of 354.19 g/mol. Its IUPAC name is 4-[3-chloro-4-(4-chlorophenoxy)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-chloro-4-(4-chlorophenoxy)anilino]-4-oxobutanoic acid
PubChem CID3746788
Molecular FormulaC16H13Cl2NO4
Molecular Weight354.19 g/mol
Exact Mass353.02
IUPAC Name4-[3-chloro-4-(4-chlorophenoxy)anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C16H13Cl2NO4/c17-10-1-4-12(5-2-10)23-14-6-3-11(9-13(14)18)19-15(20)7-8-16(21)22/h1-6,9H,7-8H2,(H,19,20)(H,21,22)
InChIKeyIIRJUWJBWJFYHX-UHFFFAOYSA-N
XLogP4.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[4-(2,4-dichlorophenoxy)phenyl]ethylamino]-4-oxobutanoic acid
CID 20992336
N-[3-chloro-4-(4-chlorophenoxy)phenyl]-2-hydroxybenzamide
CID 12598084
2-chloro-N-[[3-chloro-4-(4-chlorophenoxy)phenyl]carbamoyl]benzamide
CID 44561285
N-(3-chloro-4-fluorophenyl)-3-(4-phenoxyanilino)propanamide
CID 109038759
3-chloro-4-(4-chlorophenoxy)-N-methylaniline
CID 153365322
3-[[4-(3-chloro-4-fluoroanilino)-4-oxobutanoyl]amino]propanoic acid
CID 50985332
4-[4-(4-chlorophenyl)sulfanylanilino]-4-oxobutanoic acid
CID 15943018
4-[[4-(2,5-dichlorophenoxy)phenyl]methylamino]-4-oxobutanoic acid
CID 22681709
4-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897062
N,N'-bis(3-chloro-4-methoxyphenyl)hexanediamide
CID 4945268
N-[3-chloro-4-(4-methylphenoxy)phenyl]carbamate
CID 23451831
1-(3-chloro-4-phenoxyphenyl)-3-methylurea
CID 139434055

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(4-chlorophenoxy)anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-chloro-4-(4-chlorophenoxy)anilino]-4-oxobutanoic acid (CID 3746788) is 4-[3-chloro-4-(4-chlorophenoxy)anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-chloro-4-(4-chlorophenoxy)anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-chloro-4-(4-chlorophenoxy)anilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of 4-[3-chloro-4-(4-chlorophenoxy)anilino]-4-oxobutanoic acid?
The InChIKey is IIRJUWJBWJFYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO4/c17-10-1-4-12(5-2-10)23-14-6-3-11(9-13(14)18)19-15(20)7-8-16(21)22/h1-6,9H,7-8H2,(H,19,20)(H,21,22).
What are the key properties of 4-[3-chloro-4-(4-chlorophenoxy)anilino]-4-oxobutanoic acid?
4-[3-chloro-4-(4-chlorophenoxy)anilino]-4-oxobutanoic acid has a molecular weight of 354.19 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(4-chlorophenoxy)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 3746788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).