[3-ethyl-2-[(4-ethylphenoxy)methyl]phenyl] 3-azidopropanoate

C20H23N3O3 — CID 122626645

IUPAC[3-ethyl-2-[(4-ethylphenoxy)methyl]phenyl] 3-azidopropanoate
SMILESCCc1ccc(OCc2c(CC)cccc2OC(=O)CCN=[N+]=[N-])cc1
InChIInChI=1S/C20H23N3O3/c1-3-15-8-10-17(11-9-15)25-14-18-16(4-2)6-5-7-19(18)26-20(24)12-13-22-23-21/h5-11H,3-4,12-14H2,1-2H3
InChIKeyFNFMBHSSYZPDQO-UHFFFAOYSA-N
MW353.42 g/mol
LogP5.00
Rot. Bonds9

About [3-ethyl-2-[(4-ethylphenoxy)methyl]phenyl] 3-azidopropanoate

[3-ethyl-2-[(4-ethylphenoxy)methyl]phenyl] 3-azidopropanoate (PubChem CID 122626645) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is [3-ethyl-2-[(4-ethylphenoxy)methyl]phenyl] 3-azidopropanoate.

Molecular Properties

Compound Name[3-ethyl-2-[(4-ethylphenoxy)methyl]phenyl] 3-azidopropanoate
PubChem CID122626645
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name[3-ethyl-2-[(4-ethylphenoxy)methyl]phenyl] 3-azidopropanoate
SMILESCCc1ccc(OCc2c(CC)cccc2OC(=O)CCN=[N+]=[N-])cc1
InChIInChI=1S/C20H23N3O3/c1-3-15-8-10-17(11-9-15)25-14-18-16(4-2)6-5-7-19(18)26-20(24)12-13-22-23-21/h5-11H,3-4,12-14H2,1-2H3
InChIKeyFNFMBHSSYZPDQO-UHFFFAOYSA-N
XLogP5.00
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [3-ethyl-2-[(4-ethylphenoxy)methyl]phenyl] 3-azidopropanoate 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

[3-ethyl-2-[(4-methylphenoxy)methyl]phenyl] propanoate
CID 122645766
[3-cyclopropyl-2-[(4-ethylphenoxy)methyl]phenyl] methyl carbonate
CID 122649926
(2-methylphenyl) 2-(4-ethylphenoxy)acetate
CID 19178987
1-[4-(3-azidopropoxy)phenyl]-2-methylpropan-1-one
CID 168836511
[3-butyl-2-[(2-chloro-4-ethylphenoxy)methyl]phenyl] propanoate
CID 122626759
phenyl 2-(4-ethylphenoxy)acetate
CID 19178986
[2-(aminomethyl)-3-ethylphenyl] 2-aminoacetate
CID 174819921
[2-(azidomethyl)phenyl] 2-methylpropanoate
CID 174537569
1,3-dichloro-2-[(4-ethylphenoxy)methyl]benzene;ethane
CID 142233914
3-ethyl-2-(phenoxymethyl)phenol
CID 174805070
[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-ethylphenyl] propanoate
CID 122646112
[2-[(4-ethyl-3-fluorophenoxy)methyl]-3-methylphenyl] propanoate
CID 122650023

Frequently Asked Questions

What is the IUPAC name of [3-ethyl-2-[(4-ethylphenoxy)methyl]phenyl] 3-azidopropanoate?
The IUPAC name of [3-ethyl-2-[(4-ethylphenoxy)methyl]phenyl] 3-azidopropanoate (CID 122626645) is [3-ethyl-2-[(4-ethylphenoxy)methyl]phenyl] 3-azidopropanoate.
What is the SMILES notation for [3-ethyl-2-[(4-ethylphenoxy)methyl]phenyl] 3-azidopropanoate?
The canonical SMILES for [3-ethyl-2-[(4-ethylphenoxy)methyl]phenyl] 3-azidopropanoate is CCc1ccc(OCc2c(CC)cccc2OC(=O)CCN=[N+]=[N-])cc1.
What is the InChIKey of [3-ethyl-2-[(4-ethylphenoxy)methyl]phenyl] 3-azidopropanoate?
The InChIKey is FNFMBHSSYZPDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-3-15-8-10-17(11-9-15)25-14-18-16(4-2)6-5-7-19(18)26-20(24)12-13-22-23-21/h5-11H,3-4,12-14H2,1-2H3.
What are the key properties of [3-ethyl-2-[(4-ethylphenoxy)methyl]phenyl] 3-azidopropanoate?
[3-ethyl-2-[(4-ethylphenoxy)methyl]phenyl] 3-azidopropanoate has a molecular weight of 353.42 g/mol, XLogP of 5.00, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-2-[(4-ethylphenoxy)methyl]phenyl] 3-azidopropanoate is sourced from PubChem (CID 122626645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).