propyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate

C25H20N2O5 — CID 19177391

IUPACpropyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c1
InChIInChI=1S/C25H20N2O5/c1-2-13-32-25(31)17-8-5-9-18(14-17)26-22(28)16-7-6-10-19(15-16)27-23(29)20-11-3-4-12-21(20)24(27)30/h3-12,14-15H,2,13H2,1H3,(H,26,28)
InChIKeyYNHQFBWZFQNFTF-UHFFFAOYSA-N
MW428.44 g/mol
LogP4.31
Rot. Bonds6

About propyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate

propyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate (PubChem CID 19177391) has the molecular formula C25H20N2O5 and a molecular weight of 428.44 g/mol. Its IUPAC name is propyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate
PubChem CID19177391
Molecular FormulaC25H20N2O5
Molecular Weight428.44 g/mol
Exact Mass428.14
IUPAC Namepropyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c1
InChIInChI=1S/C25H20N2O5/c1-2-13-32-25(31)17-8-5-9-18(14-17)26-22(28)16-7-6-10-19(15-16)27-23(29)20-11-3-4-12-21(20)24(27)30/h3-12,14-15H,2,13H2,1H3,(H,26,28)
InChIKeyYNHQFBWZFQNFTF-UHFFFAOYSA-N
XLogP4.31
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propyl 3-[[4-(2-oxo-2-phenylacetyl)benzoyl]amino]benzoate
CID 2787450
propyl 3-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate
CID 19189095
3-(1,3-dioxoisoindol-2-yl)-N-(4-propan-2-yloxyphenyl)benzamide
CID 19177383
ethyl 3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate
CID 2233373
methyl 3-[5-[(4-aminobenzoyl)amino]-1,3-dioxoisoindol-2-yl]benzoate
CID 23850036
[2-(4-methylsulfonylanilino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 55465190
methyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxymethyl]benzoate
CID 42980004
3-[[2-(3-benzoylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 3285684
[2-oxo-2-(4-phenoxyanilino)ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 2436928
propyl 3-[(2,4,6-trimethylbenzoyl)amino]benzoate
CID 19166186
3-bromo-N-[4-(1,3-dioxoisoindol-2-yl)phenyl]benzamide
CID 22777543
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-(ethylsulfanylmethyl)benzamide
CID 56507674

Frequently Asked Questions

What is the IUPAC name of propyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate?
The IUPAC name of propyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate (CID 19177391) is propyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate.
What is the SMILES notation for propyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate?
The canonical SMILES for propyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate is CCCOC(=O)c1cccc(NC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c1.
What is the InChIKey of propyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate?
The InChIKey is YNHQFBWZFQNFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O5/c1-2-13-32-25(31)17-8-5-9-18(14-17)26-22(28)16-7-6-10-19(15-16)27-23(29)20-11-3-4-12-21(20)24(27)30/h3-12,14-15H,2,13H2,1H3,(H,26,28).
What are the key properties of propyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate?
propyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate has a molecular weight of 428.44 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate is sourced from PubChem (CID 19177391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).