ethyl 3-[5-ethoxycarbonyl-2-(pyrrolidin-1-yldiazenyl)phenyl]-4-(pyrrolidin-1-yldiazenyl)benzoate

C26H32N6O4 — CID 23583787

IUPACethyl 3-[5-ethoxycarbonyl-2-(pyrrolidin-1-yldiazenyl)phenyl]-4-(pyrrolidin-1-yldiazenyl)benzoate
SMILESCCOC(=O)c1ccc(/N=N/N2CCCC2)c(-c2cc(C(=O)OCC)ccc2/N=N/N2CCCC2)c1
InChIInChI=1S/C26H32N6O4/c1-3-35-25(33)19-9-11-23(27-29-31-13-5-6-14-31)21(17-19)22-18-20(26(34)36-4-2)10-12-24(22)28-30-32-15-7-8-16-32/h9-12,17-18H,3-8,13-16H2,1-2H3/b29-27+,30-28+
InChIKeyGWXLJZPDISMIOB-QAVVBOBSSA-N
MW492.58 g/mol
LogP5.90
Rot. Bonds9

About ethyl 3-[5-ethoxycarbonyl-2-(pyrrolidin-1-yldiazenyl)phenyl]-4-(pyrrolidin-1-yldiazenyl)benzoate

ethyl 3-[5-ethoxycarbonyl-2-(pyrrolidin-1-yldiazenyl)phenyl]-4-(pyrrolidin-1-yldiazenyl)benzoate (PubChem CID 23583787) has the molecular formula C26H32N6O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is ethyl 3-[5-ethoxycarbonyl-2-(pyrrolidin-1-yldiazenyl)phenyl]-4-(pyrrolidin-1-yldiazenyl)benzoate.

Molecular Properties

Compound Nameethyl 3-[5-ethoxycarbonyl-2-(pyrrolidin-1-yldiazenyl)phenyl]-4-(pyrrolidin-1-yldiazenyl)benzoate
PubChem CID23583787
Molecular FormulaC26H32N6O4
Molecular Weight492.58 g/mol
Exact Mass492.25
IUPAC Nameethyl 3-[5-ethoxycarbonyl-2-(pyrrolidin-1-yldiazenyl)phenyl]-4-(pyrrolidin-1-yldiazenyl)benzoate
SMILESCCOC(=O)c1ccc(/N=N/N2CCCC2)c(-c2cc(C(=O)OCC)ccc2/N=N/N2CCCC2)c1
InChIInChI=1S/C26H32N6O4/c1-3-35-25(33)19-9-11-23(27-29-31-13-5-6-14-31)21(17-19)22-18-20(26(34)36-4-2)10-12-24(22)28-30-32-15-7-8-16-32/h9-12,17-18H,3-8,13-16H2,1-2H3/b29-27+,30-28+
InChIKeyGWXLJZPDISMIOB-QAVVBOBSSA-N
XLogP5.90
TPSA108.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 3-[5-ethoxycarbonyl-2-(pyrrolidin-1-yldiazenyl)phenyl]-4-(pyrrolidin-1-yldiazenyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-amino-3-[5-ethoxycarbonyl-2-(pyrrolidin-1-yldiazenyl)phenyl]benzoate
CID 135029761
ethyl 3-[2-(1-hydroxypropyl)phenyl]-4-(pyrrolidin-1-yldiazenyl)benzoate
CID 71485478
ethyl 3-(5,8-dimethylisoquinolin-6-yl)-4-(pyrrolidin-1-yldiazenyl)benzoate
CID 23584165
ethyl 4-(pyrrolidin-1-yldiazenyl)benzoate
CID 139203232
ethyl 3-[(E)-3-(4-chlorophenyl)-3-hydroxyprop-1-enyl]-4-(pyrrolidin-1-yldiazenyl)benzoate
CID 102231942
diethyl 9,10-dioxoanthracene-2,6-dicarboxylate
CID 102008401
ethyl 4-azido-3-methylbenzoate
CID 122215980
ethyl 3-[4,5-dimethoxy-2-(pyrrolidin-1-yldiazenyl)phenyl]-3-oxopropanoate
CID 67084631
ethyl 3,4-diethoxybenzoate
CID 586407
ethyl 3-amino-4-(piperidin-1-ylamino)benzoate
CID 83023669
ethyl 4-[[3-[[3-[(4-ethoxycarbonylphenyl)diazenyl]-6-ethyl-1,3-diazinan-1-yl]methyl]-4-ethyl-1,3-diazinan-1-yl]diazenyl]benzoate
CID 101389079
ethyl 3-amino-4-[(2R)-2-ethylpiperidin-1-yl]benzoate
CID 86319026

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-ethoxycarbonyl-2-(pyrrolidin-1-yldiazenyl)phenyl]-4-(pyrrolidin-1-yldiazenyl)benzoate?
The IUPAC name of ethyl 3-[5-ethoxycarbonyl-2-(pyrrolidin-1-yldiazenyl)phenyl]-4-(pyrrolidin-1-yldiazenyl)benzoate (CID 23583787) is ethyl 3-[5-ethoxycarbonyl-2-(pyrrolidin-1-yldiazenyl)phenyl]-4-(pyrrolidin-1-yldiazenyl)benzoate.
What is the SMILES notation for ethyl 3-[5-ethoxycarbonyl-2-(pyrrolidin-1-yldiazenyl)phenyl]-4-(pyrrolidin-1-yldiazenyl)benzoate?
The canonical SMILES for ethyl 3-[5-ethoxycarbonyl-2-(pyrrolidin-1-yldiazenyl)phenyl]-4-(pyrrolidin-1-yldiazenyl)benzoate is CCOC(=O)c1ccc(/N=N/N2CCCC2)c(-c2cc(C(=O)OCC)ccc2/N=N/N2CCCC2)c1.
What is the InChIKey of ethyl 3-[5-ethoxycarbonyl-2-(pyrrolidin-1-yldiazenyl)phenyl]-4-(pyrrolidin-1-yldiazenyl)benzoate?
The InChIKey is GWXLJZPDISMIOB-QAVVBOBSSA-N. The full InChI is InChI=1S/C26H32N6O4/c1-3-35-25(33)19-9-11-23(27-29-31-13-5-6-14-31)21(17-19)22-18-20(26(34)36-4-2)10-12-24(22)28-30-32-15-7-8-16-32/h9-12,17-18H,3-8,13-16H2,1-2H3/b29-27+,30-28+.
What are the key properties of ethyl 3-[5-ethoxycarbonyl-2-(pyrrolidin-1-yldiazenyl)phenyl]-4-(pyrrolidin-1-yldiazenyl)benzoate?
ethyl 3-[5-ethoxycarbonyl-2-(pyrrolidin-1-yldiazenyl)phenyl]-4-(pyrrolidin-1-yldiazenyl)benzoate has a molecular weight of 492.58 g/mol, XLogP of 5.90, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-ethoxycarbonyl-2-(pyrrolidin-1-yldiazenyl)phenyl]-4-(pyrrolidin-1-yldiazenyl)benzoate is sourced from PubChem (CID 23583787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).