4-(4-chlorophenyl)-2-(dibenzylamino)-4-oxobutanoic acid

C24H22ClNO3 — CID 5173955

IUPAC4-(4-chlorophenyl)-2-(dibenzylamino)-4-oxobutanoic acid
SMILESO=C(CC(C(=O)O)N(Cc1ccccc1)Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H22ClNO3/c25-21-13-11-20(12-14-21)23(27)15-22(24(28)29)26(16-18-7-3-1-4-8-18)17-19-9-5-2-6-10-19/h1-14,22H,15-17H2,(H,28,29)
InChIKeyREGRMJNJQLGFKB-UHFFFAOYSA-N
MW407.90 g/mol
LogP5.07
Rot. Bonds9

About 4-(4-chlorophenyl)-2-(dibenzylamino)-4-oxobutanoic acid

4-(4-chlorophenyl)-2-(dibenzylamino)-4-oxobutanoic acid (PubChem CID 5173955) has the molecular formula C24H22ClNO3 and a molecular weight of 407.90 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(dibenzylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(dibenzylamino)-4-oxobutanoic acid
PubChem CID5173955
Molecular FormulaC24H22ClNO3
Molecular Weight407.90 g/mol
Exact Mass407.13
IUPAC Name4-(4-chlorophenyl)-2-(dibenzylamino)-4-oxobutanoic acid
SMILESO=C(CC(C(=O)O)N(Cc1ccccc1)Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H22ClNO3/c25-21-13-11-20(12-14-21)23(27)15-22(24(28)29)26(16-18-7-3-1-4-8-18)17-19-9-5-2-6-10-19/h1-14,22H,15-17H2,(H,28,29)
InChIKeyREGRMJNJQLGFKB-UHFFFAOYSA-N
XLogP5.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.90
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(dibenzylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(4-chlorophenyl)-2-(dibenzylamino)-4-oxobutanoic acid (CID 5173955) is 4-(4-chlorophenyl)-2-(dibenzylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(dibenzylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2-(dibenzylamino)-4-oxobutanoic acid is O=C(CC(C(=O)O)N(Cc1ccccc1)Cc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-2-(dibenzylamino)-4-oxobutanoic acid?
The InChIKey is REGRMJNJQLGFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO3/c25-21-13-11-20(12-14-21)23(27)15-22(24(28)29)26(16-18-7-3-1-4-8-18)17-19-9-5-2-6-10-19/h1-14,22H,15-17H2,(H,28,29).
What are the key properties of 4-(4-chlorophenyl)-2-(dibenzylamino)-4-oxobutanoic acid?
4-(4-chlorophenyl)-2-(dibenzylamino)-4-oxobutanoic acid has a molecular weight of 407.90 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(dibenzylamino)-4-oxobutanoic acid is sourced from PubChem (CID 5173955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).