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

C24H18N2O5 — CID 2966318

IUPAC2-[[1,3-dioxo-2-(1-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid
SMILESCC(c1ccccc1)N1C(=O)c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2C1=O
InChIInChI=1S/C24H18N2O5/c1-14(15-7-3-2-4-8-15)26-22(28)17-12-11-16(13-19(17)23(26)29)21(27)25-20-10-6-5-9-18(20)24(30)31/h2-14H,1H3,(H,25,27)(H,30,31)
InChIKeyUUTBRGSTQJFDOS-UHFFFAOYSA-N
MW414.42 g/mol
LogP3.99
Rot. Bonds5

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

2-[[1,3-dioxo-2-(1-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid (PubChem CID 2966318) has the molecular formula C24H18N2O5 and a molecular weight of 414.42 g/mol. Its IUPAC name is 2-[[1,3-dioxo-2-(1-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[1,3-dioxo-2-(1-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid
PubChem CID2966318
Molecular FormulaC24H18N2O5
Molecular Weight414.42 g/mol
Exact Mass414.12
IUPAC Name2-[[1,3-dioxo-2-(1-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid
SMILESCC(c1ccccc1)N1C(=O)c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2C1=O
InChIInChI=1S/C24H18N2O5/c1-14(15-7-3-2-4-8-15)26-22(28)17-12-11-16(13-19(17)23(26)29)21(27)25-20-10-6-5-9-18(20)24(30)31/h2-14H,1H3,(H,25,27)(H,30,31)
InChIKeyUUTBRGSTQJFDOS-UHFFFAOYSA-N
XLogP3.99
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

Bibr 1532
CID 9927531
2-[3-(Naphthalen-2-yl)propanamido]benzoic acid
CID 11594881
2-[3-(4-Phenylphenyl)propanamido]benzoic acid
CID 11617151
2-[3-[4-(2-Methylphenyl)phenyl]propanoylamino]benzoic acid
CID 11523335
2-[3-[4-(3-Methylphenyl)phenyl]propanoylamino]benzoic acid
CID 11710202
(S)-4-(1-(1-(3-chlorobenzyl)indoline-7-carboxamido)ethyl)benzoic acid
CID 23634376
(S)-4-(1-(1-(3-(trifluoromethyl)benzyl)indoline-7-carboxamido)ethyl)benzoic acid
CID 23660680
(S)-4-(1-(1-(4-(trifluoromethyl)benzyl)indoline-7-carboxamido)ethyl)benzoic acid
CID 23660841
(S)-4-(1-(1-(4-chlorobenzyl)indoline-7-carboxamido)ethyl)benzoic acid
CID 23661014
(S)-4-(1-(1-(biphenyl-4-ylmethyl)indoline-7-carboxamido)ethyl)benzoic acid
CID 53317509
(S)-4-(1-(1-(4-methylbenzyl)indoline-7-carboxamido)ethyl)benzoic acid
CID 53323904
2-[[3-(2-Naphthalenyl)-1-oxobut-2-enyl]amino]benzoic acid
CID 53440640

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-dioxo-2-(1-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[1,3-dioxo-2-(1-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid (CID 2966318) is 2-[[1,3-dioxo-2-(1-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[1,3-dioxo-2-(1-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[1,3-dioxo-2-(1-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid is CC(c1ccccc1)N1C(=O)c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2C1=O.
What is the InChIKey of 2-[[1,3-dioxo-2-(1-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid?
The InChIKey is UUTBRGSTQJFDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O5/c1-14(15-7-3-2-4-8-15)26-22(28)17-12-11-16(13-19(17)23(26)29)21(27)25-20-10-6-5-9-18(20)24(30)31/h2-14H,1H3,(H,25,27)(H,30,31).
What are the key properties of 2-[[1,3-dioxo-2-(1-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid?
2-[[1,3-dioxo-2-(1-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid has a molecular weight of 414.42 g/mol, XLogP of 3.99, 5 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-(1-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 2966318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).