4-[4-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylanilino]-4-oxobutanoic acid

C19H16ClNO6 — CID 1218836

IUPAC4-[4-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylanilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H16ClNO6/c20-14-5-1-12(2-6-14)16(22)11-27-19(26)13-3-7-15(8-4-13)21-17(23)9-10-18(24)25/h1-8H,9-11H2,(H,21,23)(H,24,25)
InChIKeyZERWOUNRNBZMSG-UHFFFAOYSA-N
MW389.79 g/mol
LogP3.18
Rot. Bonds8

About 4-[4-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylanilino]-4-oxobutanoic acid

4-[4-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylanilino]-4-oxobutanoic acid (PubChem CID 1218836) has the molecular formula C19H16ClNO6 and a molecular weight of 389.79 g/mol. Its IUPAC name is 4-[4-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylanilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylanilino]-4-oxobutanoic acid
PubChem CID1218836
Molecular FormulaC19H16ClNO6
Molecular Weight389.79 g/mol
Exact Mass389.07
IUPAC Name4-[4-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylanilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H16ClNO6/c20-14-5-1-12(2-6-14)16(22)11-27-19(26)13-3-7-15(8-4-13)21-17(23)9-10-18(24)25/h1-8H,9-11H2,(H,21,23)(H,24,25)
InChIKeyZERWOUNRNBZMSG-UHFFFAOYSA-N
XLogP3.18
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.79
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylanilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylanilino]-4-oxobutanoic acid (CID 1218836) is 4-[4-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylanilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylanilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylanilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[4-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylanilino]-4-oxobutanoic acid?
The InChIKey is ZERWOUNRNBZMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO6/c20-14-5-1-12(2-6-14)16(22)11-27-19(26)13-3-7-15(8-4-13)21-17(23)9-10-18(24)25/h1-8H,9-11H2,(H,21,23)(H,24,25).
What are the key properties of 4-[4-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylanilino]-4-oxobutanoic acid?
4-[4-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylanilino]-4-oxobutanoic acid has a molecular weight of 389.79 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylanilino]-4-oxobutanoic acid is sourced from PubChem (CID 1218836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).