2-(3-chloro-2-methylanilino)benzoic acid;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid

C46H45ClN2O8 — CID 67649196

IUPAC2-(3-chloro-2-methylanilino)benzoic acid;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CC2CCCC2=O)cc1.CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1.Cc1c(Cl)cccc1Nc1ccccc1C(=O)O
InChIInChI=1S/C17H15NO3.C15H18O3.C14H12ClNO2/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19;1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16;1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-9,11H,10H2,1H3,(H,20,21);5-8,10,13H,2-4,9H2,1H3,(H,17,18);2-8,16H,1H3,(H,17,18)
InChIKeyPOASJFQJADGNTK-UHFFFAOYSA-N
MW789.33 g/mol
LogP9.91
Rot. Bonds10

About 2-(3-chloro-2-methylanilino)benzoic acid;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid

2-(3-chloro-2-methylanilino)benzoic acid;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid (PubChem CID 67649196) has the molecular formula C46H45ClN2O8 and a molecular weight of 789.33 g/mol. Its IUPAC name is 2-(3-chloro-2-methylanilino)benzoic acid;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-(3-chloro-2-methylanilino)benzoic acid;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid
PubChem CID67649196
Molecular FormulaC46H45ClN2O8
Molecular Weight789.33 g/mol
Exact Mass788.29
IUPAC Name2-(3-chloro-2-methylanilino)benzoic acid;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CC2CCCC2=O)cc1.CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1.Cc1c(Cl)cccc1Nc1ccccc1C(=O)O
InChIInChI=1S/C17H15NO3.C15H18O3.C14H12ClNO2/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19;1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16;1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-9,11H,10H2,1H3,(H,20,21);5-8,10,13H,2-4,9H2,1H3,(H,17,18);2-8,16H,1H3,(H,17,18)
InChIKeyPOASJFQJADGNTK-UHFFFAOYSA-N
XLogP9.91
TPSA161.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.33
LogP ≤ 59.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-(3-chloro-2-methylanilino)benzoic acid;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-2-({4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzoyl}amino)benzoic acid
CID 1026161
4-chloro-2-({[1,3-dioxo-2-(1-phenylethyl)-2,3-dihydro-1H-isoindol-5-yl]carbonyl}amino)benzoic acid
CID 2972602
2-{[(2-benzyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)carbonyl]amino}-4-chlorobenzoic acid
CID 1288147
2-({[2-(biphenyl-2-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl]carbonyl}amino)-4-chlorobenzoic acid
CID 2222743
4-Chloro-2-[[1,3-dioxo-2-(1,2,3,4-tetrahydronaphthalen-1-yl)isoindole-5-carbonyl]amino]benzoic acid
CID 46866904
4-Chloro-2-[[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid
CID 46867022
4-Chloro-2-[[1,3-dioxo-2-(4-phenylbutyl)isoindole-5-carbonyl]amino]benzoic acid
CID 46867023
4-chloro-2-[({1,3-dioxo-2-[3-(phenylcarbonyl)phenyl]-2,3-dihydro-1H-isoindol-5-yl}carbonyl)amino]benzoic acid
CID 4541783
4-chloro-2-({[2-(3-methylbutyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl]carbonyl}amino)benzoic acid
CID 1262864
4-Chloro-2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 1370388
2-[[2-(3-Chlorophenyl)-1,3-dihydroisoindol-5-yl]amino]benzoic acid
CID 9907120
5-[6-chloro-2-oxo-5-[4-(2-oxopiperidin-1-yl)phenyl]spiro[1H-indole-3,2'-cyclopropane]-1'-yl]-2-methylbenzoic acid
CID 117794363

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylanilino)benzoic acid;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid?
The IUPAC name of 2-(3-chloro-2-methylanilino)benzoic acid;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid (CID 67649196) is 2-(3-chloro-2-methylanilino)benzoic acid;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid.
What is the SMILES notation for 2-(3-chloro-2-methylanilino)benzoic acid;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid?
The canonical SMILES for 2-(3-chloro-2-methylanilino)benzoic acid;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid is CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1.CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1.Cc1c(Cl)cccc1Nc1ccccc1C(=O)O.
What is the InChIKey of 2-(3-chloro-2-methylanilino)benzoic acid;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid?
The InChIKey is POASJFQJADGNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3.C15H18O3.C14H12ClNO2/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19;1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16;1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-9,11H,10H2,1H3,(H,20,21);5-8,10,13H,2-4,9H2,1H3,(H,17,18);2-8,16H,1H3,(H,17,18).
What are the key properties of 2-(3-chloro-2-methylanilino)benzoic acid;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid?
2-(3-chloro-2-methylanilino)benzoic acid;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid has a molecular weight of 789.33 g/mol, XLogP of 9.91, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylanilino)benzoic acid;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 67649196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).