4-chloro-2-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]benzoic acid

C23H15ClN2O5 — CID 1026161

IUPAC4-chloro-2-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]benzoic acid
SMILESO=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H15ClN2O5/c24-15-9-10-18(23(30)31)19(11-15)25-20(27)14-7-5-13(6-8-14)12-26-21(28)16-3-1-2-4-17(16)22(26)29/h1-11H,12H2,(H,25,27)(H,30,31)
InChIKeyRXJXJVOLSCKRDO-UHFFFAOYSA-N
MW434.84 g/mol
LogP4.09
Rot. Bonds5

About 4-chloro-2-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]benzoic acid

4-chloro-2-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]benzoic acid (PubChem CID 1026161) has the molecular formula C23H15ClN2O5 and a molecular weight of 434.84 g/mol. Its IUPAC name is 4-chloro-2-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]benzoic acid
PubChem CID1026161
Molecular FormulaC23H15ClN2O5
Molecular Weight434.84 g/mol
Exact Mass434.07
IUPAC Name4-chloro-2-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]benzoic acid
SMILESO=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H15ClN2O5/c24-15-9-10-18(23(30)31)19(11-15)25-20(27)14-7-5-13(6-8-14)12-26-21(28)16-3-1-2-4-17(16)22(26)29/h1-11H,12H2,(H,25,27)(H,30,31)
InChIKeyRXJXJVOLSCKRDO-UHFFFAOYSA-N
XLogP4.09
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.84
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]benzoic acid?
The IUPAC name of 4-chloro-2-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]benzoic acid (CID 1026161) is 4-chloro-2-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]benzoic acid is O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 4-chloro-2-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]benzoic acid?
The InChIKey is RXJXJVOLSCKRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN2O5/c24-15-9-10-18(23(30)31)19(11-15)25-20(27)14-7-5-13(6-8-14)12-26-21(28)16-3-1-2-4-17(16)22(26)29/h1-11H,12H2,(H,25,27)(H,30,31).
What are the key properties of 4-chloro-2-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]benzoic acid?
4-chloro-2-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]benzoic acid has a molecular weight of 434.84 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 1026161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).