4-chloro-2-[[1,3-dioxo-2-[(1S)-1-phenylethyl]isoindole-5-carbonyl]amino]benzoate

C24H16ClN2O5- — CID 6959433

IUPAC4-chloro-2-[[1,3-dioxo-2-[(1S)-1-phenylethyl]isoindole-5-carbonyl]amino]benzoate
SMILESC[C@@H](c1ccccc1)N1C(=O)c2ccc(C(=O)Nc3cc(Cl)ccc3C(=O)[O-])cc2C1=O
InChIInChI=1S/C24H17ClN2O5/c1-13(14-5-3-2-4-6-14)27-22(29)17-9-7-15(11-19(17)23(27)30)21(28)26-20-12-16(25)8-10-18(20)24(31)32/h2-13H,1H3,(H,26,28)(H,31,32)/p-1/t13-/m0/s1
InChIKeyIMCULZLDMUOSGK-ZDUSSCGKSA-M
MW447.85 g/mol
LogP3.31
Rot. Bonds5

About 4-chloro-2-[[1,3-dioxo-2-[(1S)-1-phenylethyl]isoindole-5-carbonyl]amino]benzoate

4-chloro-2-[[1,3-dioxo-2-[(1S)-1-phenylethyl]isoindole-5-carbonyl]amino]benzoate (PubChem CID 6959433) has the molecular formula C24H16ClN2O5- and a molecular weight of 447.85 g/mol. Its IUPAC name is 4-chloro-2-[[1,3-dioxo-2-[(1S)-1-phenylethyl]isoindole-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Name4-chloro-2-[[1,3-dioxo-2-[(1S)-1-phenylethyl]isoindole-5-carbonyl]amino]benzoate
PubChem CID6959433
Molecular FormulaC24H16ClN2O5-
Molecular Weight447.85 g/mol
Exact Mass447.08
IUPAC Name4-chloro-2-[[1,3-dioxo-2-[(1S)-1-phenylethyl]isoindole-5-carbonyl]amino]benzoate
SMILESC[C@@H](c1ccccc1)N1C(=O)c2ccc(C(=O)Nc3cc(Cl)ccc3C(=O)[O-])cc2C1=O
InChIInChI=1S/C24H17ClN2O5/c1-13(14-5-3-2-4-6-14)27-22(29)17-9-7-15(11-19(17)23(27)30)21(28)26-20-12-16(25)8-10-18(20)24(31)32/h2-13H,1H3,(H,26,28)(H,31,32)/p-1/t13-/m0/s1
InChIKeyIMCULZLDMUOSGK-ZDUSSCGKSA-M
XLogP3.31
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.85
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-chloro-2-[[1,3-dioxo-2-[(1S)-1-phenylethyl]isoindole-5-carbonyl]amino]benzoate with MolForge

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Related Compounds

1,3-dioxo-2-[(1R)-1-phenylethyl]isoindole-5-carboxylic acid
CID 887935
4-chloro-2-[[2-(2-hydroxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 46868655
N-(5-methyl-1,2-oxazol-3-yl)-1,3-dioxo-2-(1-phenylethyl)isoindole-5-carboxamide
CID 2995585
N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-2-(1-phenylethyl)isoindole-5-carboxamide
CID 17296231
4-chloro-2-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzoic acid
CID 2222743
4-[1,3-dioxo-2-(1-phenylethyl)isoindol-5-yl]oxybenzoate
CID 3519154
4-chloro-2-[[2-[3-(hydroxymethyl)phenyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 46866790
2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-5-chlorobenzoic acid
CID 155532441
1,3-dioxo-2-[(1S)-1-phenylethyl]-N-(pyridin-3-ylmethyl)isoindole-5-carboxamide
CID 7392853
2-[(1S)-1-phenylethyl]isoindole-1,3-dione
CID 792943
2-[(1R)-1-(3-chlorophenyl)ethyl]isoindole-1,3-dione
CID 101386514
2-[(2-bromobenzoyl)amino]-4-chlorobenzoate
CID 6981039

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[1,3-dioxo-2-[(1S)-1-phenylethyl]isoindole-5-carbonyl]amino]benzoate?
The IUPAC name of 4-chloro-2-[[1,3-dioxo-2-[(1S)-1-phenylethyl]isoindole-5-carbonyl]amino]benzoate (CID 6959433) is 4-chloro-2-[[1,3-dioxo-2-[(1S)-1-phenylethyl]isoindole-5-carbonyl]amino]benzoate.
What is the SMILES notation for 4-chloro-2-[[1,3-dioxo-2-[(1S)-1-phenylethyl]isoindole-5-carbonyl]amino]benzoate?
The canonical SMILES for 4-chloro-2-[[1,3-dioxo-2-[(1S)-1-phenylethyl]isoindole-5-carbonyl]amino]benzoate is C[C@@H](c1ccccc1)N1C(=O)c2ccc(C(=O)Nc3cc(Cl)ccc3C(=O)[O-])cc2C1=O.
What is the InChIKey of 4-chloro-2-[[1,3-dioxo-2-[(1S)-1-phenylethyl]isoindole-5-carbonyl]amino]benzoate?
The InChIKey is IMCULZLDMUOSGK-ZDUSSCGKSA-M. The full InChI is InChI=1S/C24H17ClN2O5/c1-13(14-5-3-2-4-6-14)27-22(29)17-9-7-15(11-19(17)23(27)30)21(28)26-20-12-16(25)8-10-18(20)24(31)32/h2-13H,1H3,(H,26,28)(H,31,32)/p-1/t13-/m0/s1.
What are the key properties of 4-chloro-2-[[1,3-dioxo-2-[(1S)-1-phenylethyl]isoindole-5-carbonyl]amino]benzoate?
4-chloro-2-[[1,3-dioxo-2-[(1S)-1-phenylethyl]isoindole-5-carbonyl]amino]benzoate has a molecular weight of 447.85 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[1,3-dioxo-2-[(1S)-1-phenylethyl]isoindole-5-carbonyl]amino]benzoate is sourced from PubChem (CID 6959433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).