(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

C26H20N2O8 — CID 18774797

IUPAC(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESO=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H20N2O8/c29-24-20-8-4-5-9-21(20)25(30)27(24)22(10-16-6-2-1-3-7-16)26(31)35-14-18-12-19(28(32)33)11-17-13-34-15-36-23(17)18/h1-9,11-12,22H,10,13-15H2/t22-/m0/s1
InChIKeyOUPVEGHGGXYVCS-QFIPXVFZSA-N
MW488.45 g/mol
LogP3.41
Rot. Bonds7

About (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (PubChem CID 18774797) has the molecular formula C26H20N2O8 and a molecular weight of 488.45 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.

Molecular Properties

Compound Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
PubChem CID18774797
Molecular FormulaC26H20N2O8
Molecular Weight488.45 g/mol
Exact Mass488.12
IUPAC Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESO=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H20N2O8/c29-24-20-8-4-5-9-21(20)25(30)27(24)22(10-16-6-2-1-3-7-16)26(31)35-14-18-12-19(28(32)33)11-17-13-34-15-36-23(17)18/h1-9,11-12,22H,10,13-15H2/t22-/m0/s1
InChIKeyOUPVEGHGGXYVCS-QFIPXVFZSA-N
XLogP3.41
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.45
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 4021119
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 2079488
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 2646012
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2,6-difluorobenzoate
CID 2645620
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenylsulfanylpropanoate
CID 2583347
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate
CID 46693875
N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1,2-diphenylethanamine
CID 16595049
cis-(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 8019718
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1H-indole-2-carboxylate
CID 7713490
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55324466
ethane;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate
CID 143263161
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-cyanobenzoate
CID 2645525

Frequently Asked Questions

What is the IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (CID 18774797) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.
What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The InChIKey is OUPVEGHGGXYVCS-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H20N2O8/c29-24-20-8-4-5-9-21(20)25(30)27(24)22(10-16-6-2-1-3-7-16)26(31)35-14-18-12-19(28(32)33)11-17-13-34-15-36-23(17)18/h1-9,11-12,22H,10,13-15H2/t22-/m0/s1.
What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate has a molecular weight of 488.45 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is sourced from PubChem (CID 18774797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).