2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-4-chlorobenzoic acid

C23H15ClN2O5 — CID 1288147

IUPAC2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-4-chlorobenzoic acid
SMILESO=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C23H15ClN2O5/c24-15-7-9-17(23(30)31)19(11-15)25-20(27)14-6-8-16-18(10-14)22(29)26(21(16)28)12-13-4-2-1-3-5-13/h1-11H,12H2,(H,25,27)(H,30,31)
InChIKeyVUFLCAVDRJDBET-UHFFFAOYSA-N
MW434.84 g/mol
LogP4.09
Rot. Bonds5

About 2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-4-chlorobenzoic acid

2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-4-chlorobenzoic acid (PubChem CID 1288147) has the molecular formula C23H15ClN2O5 and a molecular weight of 434.84 g/mol. Its IUPAC name is 2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-4-chlorobenzoic acid
PubChem CID1288147
Molecular FormulaC23H15ClN2O5
Molecular Weight434.84 g/mol
Exact Mass434.07
IUPAC Name2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-4-chlorobenzoic acid
SMILESO=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C23H15ClN2O5/c24-15-7-9-17(23(30)31)19(11-15)25-20(27)14-6-8-16-18(10-14)22(29)26(21(16)28)12-13-4-2-1-3-5-13/h1-11H,12H2,(H,25,27)(H,30,31)
InChIKeyVUFLCAVDRJDBET-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': 'anthranil_acid_B(3)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-4-chlorobenzoic acid?
The IUPAC name of 2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-4-chlorobenzoic acid (CID 1288147) is 2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-4-chlorobenzoic acid.
What is the SMILES notation for 2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-4-chlorobenzoic acid?
The canonical SMILES for 2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-4-chlorobenzoic acid is O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O.
What is the InChIKey of 2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-4-chlorobenzoic acid?
The InChIKey is VUFLCAVDRJDBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN2O5/c24-15-7-9-17(23(30)31)19(11-15)25-20(27)14-6-8-16-18(10-14)22(29)26(21(16)28)12-13-4-2-1-3-5-13/h1-11H,12H2,(H,25,27)(H,30,31).
What are the key properties of 2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-4-chlorobenzoic acid?
2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-4-chlorobenzoic 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 2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-4-chlorobenzoic acid is sourced from PubChem (CID 1288147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).