[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate

C26H20N2O7 — CID 41179911

IUPAC[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
SMILESC[C@H](OC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C26H20N2O7/c1-15(23(29)27-17-8-11-21-22(14-17)34-13-12-33-21)35-26(32)16-6-9-18(10-7-16)28-24(30)19-4-2-3-5-20(19)25(28)31/h2-11,14-15H,12-13H2,1H3,(H,27,29)/t15-/m0/s1
InChIKeyKGCXJNBJUURJON-HNNXBMFYSA-N
MW472.45 g/mol
LogP3.44
Rot. Bonds5

About [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate

[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 41179911) has the molecular formula C26H20N2O7 and a molecular weight of 472.45 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
PubChem CID41179911
Molecular FormulaC26H20N2O7
Molecular Weight472.45 g/mol
Exact Mass472.13
IUPAC Name[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
SMILESC[C@H](OC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C26H20N2O7/c1-15(23(29)27-17-8-11-21-22(14-17)34-13-12-33-21)35-26(32)16-6-9-18(10-7-16)28-24(30)19-4-2-3-5-20(19)25(28)31/h2-11,14-15H,12-13H2,1H3,(H,27,29)/t15-/m0/s1
InChIKeyKGCXJNBJUURJON-HNNXBMFYSA-N
XLogP3.44
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-phenylbenzoate
CID 7749710
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 25377845
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 1188835
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-pyrrol-1-ylbenzoate
CID 40556695
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 4826631
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 2598468
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 2563448
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 3119946
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 42983520
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 55418408
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-iodobenzoate
CID 2509588
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-butoxybenzoate
CID 7844779

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate (CID 41179911) is [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate is C[C@H](OC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is KGCXJNBJUURJON-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H20N2O7/c1-15(23(29)27-17-8-11-21-22(14-17)34-13-12-33-21)35-26(32)16-6-9-18(10-7-16)28-24(30)19-4-2-3-5-20(19)25(28)31/h2-11,14-15H,12-13H2,1H3,(H,27,29)/t15-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 472.45 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 41179911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).