2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid

C24H18N2O5 — CID 127039479

IUPAC2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O
InChIInChI=1S/C24H18N2O5/c27-21(25-20-9-5-4-8-18(20)24(30)31)16-10-11-17-19(14-16)23(29)26(22(17)28)13-12-15-6-2-1-3-7-15/h1-11,14H,12-13H2,(H,25,27)(H,30,31)
InChIKeyYWBXPSSBGBQOQI-UHFFFAOYSA-N
MW414.42 g/mol
LogP3.48
Rot. Bonds6

About 2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid

2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid (PubChem CID 127039479) has the molecular formula C24H18N2O5 and a molecular weight of 414.42 g/mol. Its IUPAC name is 2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid
PubChem CID127039479
Molecular FormulaC24H18N2O5
Molecular Weight414.42 g/mol
Exact Mass414.12
IUPAC Name2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O
InChIInChI=1S/C24H18N2O5/c27-21(25-20-9-5-4-8-18(20)24(30)31)16-10-11-17-19(14-16)23(29)26(22(17)28)13-12-15-6-2-1-3-7-15/h1-11,14H,12-13H2,(H,25,27)(H,30,31)
InChIKeyYWBXPSSBGBQOQI-UHFFFAOYSA-N
XLogP3.48
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 53.48
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-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid (CID 127039479) is 2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid is O=C(Nc1ccccc1C(=O)O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O.
What is the InChIKey of 2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid?
The InChIKey is YWBXPSSBGBQOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O5/c27-21(25-20-9-5-4-8-18(20)24(30)31)16-10-11-17-19(14-16)23(29)26(22(17)28)13-12-15-6-2-1-3-7-15/h1-11,14H,12-13H2,(H,25,27)(H,30,31).
What are the key properties of 2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid?
2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid has a molecular weight of 414.42 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 127039479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).