2-[[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoyl]amino]benzoic acid

C22H18N2O5 — CID 1217042

IUPAC2-[[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1
InChIInChI=1S/C22H18N2O5/c25-19(23-18-8-4-3-7-17(18)22(28)29)13-9-11-14(12-10-13)24-20(26)15-5-1-2-6-16(15)21(24)27/h1-4,7-12,15-16H,5-6H2,(H,23,25)(H,28,29)/t15-,16-/m0/s1
InChIKeyXDMHCXLGYRKVNG-HOTGVXAUSA-N
MW390.40 g/mol
LogP3.09
Rot. Bonds4

About 2-[[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoyl]amino]benzoic acid

2-[[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoyl]amino]benzoic acid (PubChem CID 1217042) has the molecular formula C22H18N2O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is 2-[[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoyl]amino]benzoic acid
PubChem CID1217042
Molecular FormulaC22H18N2O5
Molecular Weight390.40 g/mol
Exact Mass390.12
IUPAC Name2-[[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1
InChIInChI=1S/C22H18N2O5/c25-19(23-18-8-4-3-7-17(18)22(28)29)13-9-11-14(12-10-13)24-20(26)15-5-1-2-6-16(15)21(24)27/h1-4,7-12,15-16H,5-6H2,(H,23,25)(H,28,29)/t15-,16-/m0/s1
InChIKeyXDMHCXLGYRKVNG-HOTGVXAUSA-N
XLogP3.09
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-fluorophenyl)benzamide
CID 43859499
4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methoxyphenyl)benzamide
CID 43859477
2-[(4-pyrrol-1-ylbenzoyl)amino]benzoic acid
CID 45340861
N-(3-chlorophenyl)-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
CID 43859493
4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-phenylbenzamide
CID 27903297
4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-ethylphenyl)benzamide
CID 51580623
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylphenyl)benzamide
CID 1217053
4-[(3aS,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-ethylphenyl)benzamide
CID 11947098
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 6923576
2-[(4-cyclopropylbenzoyl)amino]benzoic acid
CID 126822246
ethane;2-[(4-hydroxybenzoyl)amino]benzoic acid
CID 143368686
methyl 2-[[2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanylacetyl]amino]benzoate
CID 99130031

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoyl]amino]benzoic acid?
The IUPAC name of 2-[[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoyl]amino]benzoic acid (CID 1217042) is 2-[[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoyl]amino]benzoic acid is O=C(Nc1ccccc1C(=O)O)c1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1.
What is the InChIKey of 2-[[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoyl]amino]benzoic acid?
The InChIKey is XDMHCXLGYRKVNG-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H18N2O5/c25-19(23-18-8-4-3-7-17(18)22(28)29)13-9-11-14(12-10-13)24-20(26)15-5-1-2-6-16(15)21(24)27/h1-4,7-12,15-16H,5-6H2,(H,23,25)(H,28,29)/t15-,16-/m0/s1.
What are the key properties of 2-[[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoyl]amino]benzoic acid?
2-[[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoyl]amino]benzoic acid has a molecular weight of 390.40 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 1217042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).