5-(1,3-dioxoisoindol-2-yl)-2,4-bis[(2,2,2-trifluoroacetyl)amino]benzoic acid

C19H9F6N3O6 — CID 102448171

IUPAC5-(1,3-dioxoisoindol-2-yl)-2,4-bis[(2,2,2-trifluoroacetyl)amino]benzoic acid
SMILESO=C(O)c1cc(N2C(=O)c3ccccc3C2=O)c(NC(=O)C(F)(F)F)cc1NC(=O)C(F)(F)F
InChIInChI=1S/C19H9F6N3O6/c20-18(21,22)16(33)26-10-6-11(27-17(34)19(23,24)25)12(5-9(10)15(31)32)28-13(29)7-3-1-2-4-8(7)14(28)30/h1-6H,(H,26,33)(H,27,34)(H,31,32)
InChIKeyYTVKMZLDYRTFSJ-UHFFFAOYSA-N
MW489.28 g/mol
LogP3.19
Rot. Bonds4

About 5-(1,3-dioxoisoindol-2-yl)-2,4-bis[(2,2,2-trifluoroacetyl)amino]benzoic acid

5-(1,3-dioxoisoindol-2-yl)-2,4-bis[(2,2,2-trifluoroacetyl)amino]benzoic acid (PubChem CID 102448171) has the molecular formula C19H9F6N3O6 and a molecular weight of 489.28 g/mol. Its IUPAC name is 5-(1,3-dioxoisoindol-2-yl)-2,4-bis[(2,2,2-trifluoroacetyl)amino]benzoic acid.

Molecular Properties

Compound Name5-(1,3-dioxoisoindol-2-yl)-2,4-bis[(2,2,2-trifluoroacetyl)amino]benzoic acid
PubChem CID102448171
Molecular FormulaC19H9F6N3O6
Molecular Weight489.28 g/mol
Exact Mass489.04
IUPAC Name5-(1,3-dioxoisoindol-2-yl)-2,4-bis[(2,2,2-trifluoroacetyl)amino]benzoic acid
SMILESO=C(O)c1cc(N2C(=O)c3ccccc3C2=O)c(NC(=O)C(F)(F)F)cc1NC(=O)C(F)(F)F
InChIInChI=1S/C19H9F6N3O6/c20-18(21,22)16(33)26-10-6-11(27-17(34)19(23,24)25)12(5-9(10)15(31)32)28-13(29)7-3-1-2-4-8(7)14(28)30/h1-6H,(H,26,33)(H,27,34)(H,31,32)
InChIKeyYTVKMZLDYRTFSJ-UHFFFAOYSA-N
XLogP3.19
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.28
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-5-hydroxybenzoic acid
CID 61406083
3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoic acid
CID 60828530
2-[[3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoyl]amino]-5-hydroxybenzoic acid
CID 17370705
4-(1,3-dioxoisoindol-2-yl)-N-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide
CID 108933494
2-[[2-(1,3-dioxoisoindol-2-yl)benzoyl]carbamothioylamino]benzoic acid
CID 139229874
4-(1,3-dioxoisoindol-2-yl)phthalic acid
CID 168515933
2-[[2-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-2-methylpropanoic acid
CID 101120220
4-chloro-2-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzoic acid
CID 2222743
2-(1,3-dioxo-5-phenoxyisoindol-2-yl)benzoic acid
CID 1360682
2-[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168517691
N-[2-(1,3-dioxoisoindol-2-yl)-4-methoxyphenyl]acetamide
CID 10335547
3,5-dichloro-2-(1,3-dioxoisoindol-2-yl)benzoic acid
CID 131107493

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxoisoindol-2-yl)-2,4-bis[(2,2,2-trifluoroacetyl)amino]benzoic acid?
The IUPAC name of 5-(1,3-dioxoisoindol-2-yl)-2,4-bis[(2,2,2-trifluoroacetyl)amino]benzoic acid (CID 102448171) is 5-(1,3-dioxoisoindol-2-yl)-2,4-bis[(2,2,2-trifluoroacetyl)amino]benzoic acid.
What is the SMILES notation for 5-(1,3-dioxoisoindol-2-yl)-2,4-bis[(2,2,2-trifluoroacetyl)amino]benzoic acid?
The canonical SMILES for 5-(1,3-dioxoisoindol-2-yl)-2,4-bis[(2,2,2-trifluoroacetyl)amino]benzoic acid is O=C(O)c1cc(N2C(=O)c3ccccc3C2=O)c(NC(=O)C(F)(F)F)cc1NC(=O)C(F)(F)F.
What is the InChIKey of 5-(1,3-dioxoisoindol-2-yl)-2,4-bis[(2,2,2-trifluoroacetyl)amino]benzoic acid?
The InChIKey is YTVKMZLDYRTFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9F6N3O6/c20-18(21,22)16(33)26-10-6-11(27-17(34)19(23,24)25)12(5-9(10)15(31)32)28-13(29)7-3-1-2-4-8(7)14(28)30/h1-6H,(H,26,33)(H,27,34)(H,31,32).
What are the key properties of 5-(1,3-dioxoisoindol-2-yl)-2,4-bis[(2,2,2-trifluoroacetyl)amino]benzoic acid?
5-(1,3-dioxoisoindol-2-yl)-2,4-bis[(2,2,2-trifluoroacetyl)amino]benzoic acid has a molecular weight of 489.28 g/mol, XLogP of 3.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxoisoindol-2-yl)-2,4-bis[(2,2,2-trifluoroacetyl)amino]benzoic acid is sourced from PubChem (CID 102448171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).