3,4-bis[[2-(4-chlorophenoxy)acetyl]amino]benzoic acid

C23H18Cl2N2O6 — CID 1289028

IUPAC3,4-bis[[2-(4-chlorophenoxy)acetyl]amino]benzoic acid
SMILESO=C(COc1ccc(Cl)cc1)Nc1ccc(C(=O)O)cc1NC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C23H18Cl2N2O6/c24-15-2-6-17(7-3-15)32-12-21(28)26-19-10-1-14(23(30)31)11-20(19)27-22(29)13-33-18-8-4-16(25)5-9-18/h1-11H,12-13H2,(H,26,28)(H,27,29)(H,30,31)
InChIKeyXPDJOZLREKVJRB-UHFFFAOYSA-N
MW489.31 g/mol
LogP4.73
Rot. Bonds9

About 3,4-bis[[2-(4-chlorophenoxy)acetyl]amino]benzoic acid

3,4-bis[[2-(4-chlorophenoxy)acetyl]amino]benzoic acid (PubChem CID 1289028) has the molecular formula C23H18Cl2N2O6 and a molecular weight of 489.31 g/mol. Its IUPAC name is 3,4-bis[[2-(4-chlorophenoxy)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3,4-bis[[2-(4-chlorophenoxy)acetyl]amino]benzoic acid
PubChem CID1289028
Molecular FormulaC23H18Cl2N2O6
Molecular Weight489.31 g/mol
Exact Mass488.05
IUPAC Name3,4-bis[[2-(4-chlorophenoxy)acetyl]amino]benzoic acid
SMILESO=C(COc1ccc(Cl)cc1)Nc1ccc(C(=O)O)cc1NC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C23H18Cl2N2O6/c24-15-2-6-17(7-3-15)32-12-21(28)26-19-10-1-14(23(30)31)11-20(19)27-22(29)13-33-18-8-4-16(25)5-9-18/h1-11H,12-13H2,(H,26,28)(H,27,29)(H,30,31)
InChIKeyXPDJOZLREKVJRB-UHFFFAOYSA-N
XLogP4.73
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.31
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis[[2-(4-chlorophenoxy)acetyl]amino]benzoic acid?
The IUPAC name of 3,4-bis[[2-(4-chlorophenoxy)acetyl]amino]benzoic acid (CID 1289028) is 3,4-bis[[2-(4-chlorophenoxy)acetyl]amino]benzoic acid.
What is the SMILES notation for 3,4-bis[[2-(4-chlorophenoxy)acetyl]amino]benzoic acid?
The canonical SMILES for 3,4-bis[[2-(4-chlorophenoxy)acetyl]amino]benzoic acid is O=C(COc1ccc(Cl)cc1)Nc1ccc(C(=O)O)cc1NC(=O)COc1ccc(Cl)cc1.
What is the InChIKey of 3,4-bis[[2-(4-chlorophenoxy)acetyl]amino]benzoic acid?
The InChIKey is XPDJOZLREKVJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N2O6/c24-15-2-6-17(7-3-15)32-12-21(28)26-19-10-1-14(23(30)31)11-20(19)27-22(29)13-33-18-8-4-16(25)5-9-18/h1-11H,12-13H2,(H,26,28)(H,27,29)(H,30,31).
What are the key properties of 3,4-bis[[2-(4-chlorophenoxy)acetyl]amino]benzoic acid?
3,4-bis[[2-(4-chlorophenoxy)acetyl]amino]benzoic acid has a molecular weight of 489.31 g/mol, XLogP of 4.73, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[[2-(4-chlorophenoxy)acetyl]amino]benzoic acid is sourced from PubChem (CID 1289028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).