methyl 2-[[5-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxopentan-2-yl]diazenyl]-4,5-dimethoxybenzoate

C25H27N3O8 — CID 170921437

IUPACmethyl 2-[[5-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxopentan-2-yl]diazenyl]-4,5-dimethoxybenzoate
SMILESCCOC(=O)C(CCCN1C(=O)c2ccccc2C1=O)/N=N/c1cc(OC)c(OC)cc1C(=O)OC
InChIInChI=1S/C25H27N3O8/c1-5-36-25(32)18(11-8-12-28-22(29)15-9-6-7-10-16(15)23(28)30)26-27-19-14-21(34-3)20(33-2)13-17(19)24(31)35-4/h6-7,9-10,13-14,18H,5,8,11-12H2,1-4H3/b27-26+
InChIKeyWLANXFUKMBXEMY-CYYJNZCTSA-N
MW497.50 g/mol
LogP3.58
Rot. Bonds11

About methyl 2-[[5-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxopentan-2-yl]diazenyl]-4,5-dimethoxybenzoate

methyl 2-[[5-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxopentan-2-yl]diazenyl]-4,5-dimethoxybenzoate (PubChem CID 170921437) has the molecular formula C25H27N3O8 and a molecular weight of 497.50 g/mol. Its IUPAC name is methyl 2-[[5-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxopentan-2-yl]diazenyl]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[[5-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxopentan-2-yl]diazenyl]-4,5-dimethoxybenzoate
PubChem CID170921437
Molecular FormulaC25H27N3O8
Molecular Weight497.50 g/mol
Exact Mass497.18
IUPAC Namemethyl 2-[[5-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxopentan-2-yl]diazenyl]-4,5-dimethoxybenzoate
SMILESCCOC(=O)C(CCCN1C(=O)c2ccccc2C1=O)/N=N/c1cc(OC)c(OC)cc1C(=O)OC
InChIInChI=1S/C25H27N3O8/c1-5-36-25(32)18(11-8-12-28-22(29)15-9-6-7-10-16(15)23(28)30)26-27-19-14-21(34-3)20(33-2)13-17(19)24(31)35-4/h6-7,9-10,13-14,18H,5,8,11-12H2,1-4H3/b27-26+
InChIKeyWLANXFUKMBXEMY-CYYJNZCTSA-N
XLogP3.58
TPSA133.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl 5-bromo-2-[5-(1,3-dioxoisoindol-2-yl)pentan-2-yloxy]benzoate
CID 135304376
methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4,5-dimethoxybenzoate
CID 1301297
4-(1,3-dioxoisoindol-2-yl)butyl 2,4-dimethoxybenzoate
CID 16523429
(1,3-dioxoisoindol-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 3564306
methyl 2-[1-(1-hydroxy-3-oxoinden-2-yl)ethylideneamino]-4,5-dimethoxybenzoate
CID 135415812
ethyl 7-(1,3-dioxoisoindol-2-yl)-2-(4-methylanilino)heptanoate
CID 175174475
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
2-butyl-N-[2-(2-methoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 27756862
4-(1,3-dioxoisoindol-2-yl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylbutanamide
CID 46588371
methyl 3-[4-(1,3-dioxoisoindol-2-yl)butyl]-6-propan-2-ylazulene-1-carboxylate
CID 11743370
2-azido-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
CID 139702305
(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[methoxycarbonyl(methyl)amino]hexanoic acid
CID 175528677

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxopentan-2-yl]diazenyl]-4,5-dimethoxybenzoate?
The IUPAC name of methyl 2-[[5-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxopentan-2-yl]diazenyl]-4,5-dimethoxybenzoate (CID 170921437) is methyl 2-[[5-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxopentan-2-yl]diazenyl]-4,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-[[5-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxopentan-2-yl]diazenyl]-4,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-[[5-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxopentan-2-yl]diazenyl]-4,5-dimethoxybenzoate is CCOC(=O)C(CCCN1C(=O)c2ccccc2C1=O)/N=N/c1cc(OC)c(OC)cc1C(=O)OC.
What is the InChIKey of methyl 2-[[5-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxopentan-2-yl]diazenyl]-4,5-dimethoxybenzoate?
The InChIKey is WLANXFUKMBXEMY-CYYJNZCTSA-N. The full InChI is InChI=1S/C25H27N3O8/c1-5-36-25(32)18(11-8-12-28-22(29)15-9-6-7-10-16(15)23(28)30)26-27-19-14-21(34-3)20(33-2)13-17(19)24(31)35-4/h6-7,9-10,13-14,18H,5,8,11-12H2,1-4H3/b27-26+.
What are the key properties of methyl 2-[[5-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxopentan-2-yl]diazenyl]-4,5-dimethoxybenzoate?
methyl 2-[[5-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxopentan-2-yl]diazenyl]-4,5-dimethoxybenzoate has a molecular weight of 497.50 g/mol, XLogP of 3.58, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxopentan-2-yl]diazenyl]-4,5-dimethoxybenzoate is sourced from PubChem (CID 170921437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).