ethyl 3-[4,5-dimethoxy-2-(pyrrolidin-1-yldiazenyl)phenyl]-3-oxopropanoate

C17H23N3O5 — CID 67084631

IUPACethyl 3-[4,5-dimethoxy-2-(pyrrolidin-1-yldiazenyl)phenyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc(OC)c(OC)cc1/N=N/N1CCCC1
InChIInChI=1S/C17H23N3O5/c1-4-25-17(22)11-14(21)12-9-15(23-2)16(24-3)10-13(12)18-19-20-7-5-6-8-20/h9-10H,4-8,11H2,1-3H3/b19-18+
InChIKeyBLTDBKPRIAJJJU-VHEBQXMUSA-N
MW349.39 g/mol
LogP2.93
Rot. Bonds8

About ethyl 3-[4,5-dimethoxy-2-(pyrrolidin-1-yldiazenyl)phenyl]-3-oxopropanoate

ethyl 3-[4,5-dimethoxy-2-(pyrrolidin-1-yldiazenyl)phenyl]-3-oxopropanoate (PubChem CID 67084631) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is ethyl 3-[4,5-dimethoxy-2-(pyrrolidin-1-yldiazenyl)phenyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[4,5-dimethoxy-2-(pyrrolidin-1-yldiazenyl)phenyl]-3-oxopropanoate
PubChem CID67084631
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Nameethyl 3-[4,5-dimethoxy-2-(pyrrolidin-1-yldiazenyl)phenyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc(OC)c(OC)cc1/N=N/N1CCCC1
InChIInChI=1S/C17H23N3O5/c1-4-25-17(22)11-14(21)12-9-15(23-2)16(24-3)10-13(12)18-19-20-7-5-6-8-20/h9-10H,4-8,11H2,1-3H3/b19-18+
InChIKeyBLTDBKPRIAJJJU-VHEBQXMUSA-N
XLogP2.93
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 3-[4,5-dimethoxy-2-(pyrrolidin-1-yldiazenyl)phenyl]-3-oxopropanoate 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-oxo-3-(2,3,4-trimethoxyphenyl)propanoate
CID 21243225
ethyl 3-(6-chloro-4-methoxy-3-pyridinyl)-3-oxopropanoate
CID 88921815
methyl 3-(3-ethoxy-3-oxopropanoyl)-4-pyrrolidin-1-yl-2,5-dihydropyrrole-1-carboxylate
CID 21270415
ethyl 4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808927
ethyl 2-[[3-(3-ethoxy-3-oxopropanoyl)-4-methoxyphenyl]methyl]butanoate
CID 11727819
3-O-[[4-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5-dimethoxyphenyl]methyl] 1-O-ethyl propanedioate
CID 11201129
5-bromo-2-fluoro-4-methoxybenzoyl chloride;ethyl 3-(5-bromo-2-fluoro-4-methoxyphenyl)-3-oxopropanoate
CID 158306451
4-amino-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-3-methoxybutanamide
CID 120588220
ethyl 4-(3-amino-4-methoxyphenyl)-3-oxobutanoate
CID 83969770
3-O-[2-[[12,19-bis[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]ethyl] 1-O-ethyl propanedioate
CID 100938271
2-(cyclopropylmethylamino)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 119711968

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4,5-dimethoxy-2-(pyrrolidin-1-yldiazenyl)phenyl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[4,5-dimethoxy-2-(pyrrolidin-1-yldiazenyl)phenyl]-3-oxopropanoate (CID 67084631) is ethyl 3-[4,5-dimethoxy-2-(pyrrolidin-1-yldiazenyl)phenyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[4,5-dimethoxy-2-(pyrrolidin-1-yldiazenyl)phenyl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[4,5-dimethoxy-2-(pyrrolidin-1-yldiazenyl)phenyl]-3-oxopropanoate is CCOC(=O)CC(=O)c1cc(OC)c(OC)cc1/N=N/N1CCCC1.
What is the InChIKey of ethyl 3-[4,5-dimethoxy-2-(pyrrolidin-1-yldiazenyl)phenyl]-3-oxopropanoate?
The InChIKey is BLTDBKPRIAJJJU-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-4-25-17(22)11-14(21)12-9-15(23-2)16(24-3)10-13(12)18-19-20-7-5-6-8-20/h9-10H,4-8,11H2,1-3H3/b19-18+.
What are the key properties of ethyl 3-[4,5-dimethoxy-2-(pyrrolidin-1-yldiazenyl)phenyl]-3-oxopropanoate?
ethyl 3-[4,5-dimethoxy-2-(pyrrolidin-1-yldiazenyl)phenyl]-3-oxopropanoate has a molecular weight of 349.39 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4,5-dimethoxy-2-(pyrrolidin-1-yldiazenyl)phenyl]-3-oxopropanoate is sourced from PubChem (CID 67084631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).