ethyl 11-(4-ethyl-6-phenylpyridazin-3-yl)undecanoate

C25H36N2O2 — CID 11474967

IUPACethyl 11-(4-ethyl-6-phenylpyridazin-3-yl)undecanoate
SMILESCCOC(=O)CCCCCCCCCCc1nnc(-c2ccccc2)cc1CC
InChIInChI=1S/C25H36N2O2/c1-3-21-20-24(22-16-12-11-13-17-22)27-26-23(21)18-14-9-7-5-6-8-10-15-19-25(28)29-4-2/h11-13,16-17,20H,3-10,14-15,18-19H2,1-2H3
InChIKeyOUMIRLWJCFSFQD-UHFFFAOYSA-N
MW396.58 g/mol
LogP6.32
Rot. Bonds14

About ethyl 11-(4-ethyl-6-phenylpyridazin-3-yl)undecanoate

ethyl 11-(4-ethyl-6-phenylpyridazin-3-yl)undecanoate (PubChem CID 11474967) has the molecular formula C25H36N2O2 and a molecular weight of 396.58 g/mol. Its IUPAC name is ethyl 11-(4-ethyl-6-phenylpyridazin-3-yl)undecanoate.

Molecular Properties

Compound Nameethyl 11-(4-ethyl-6-phenylpyridazin-3-yl)undecanoate
PubChem CID11474967
Molecular FormulaC25H36N2O2
Molecular Weight396.58 g/mol
Exact Mass396.28
IUPAC Nameethyl 11-(4-ethyl-6-phenylpyridazin-3-yl)undecanoate
SMILESCCOC(=O)CCCCCCCCCCc1nnc(-c2ccccc2)cc1CC
InChIInChI=1S/C25H36N2O2/c1-3-21-20-24(22-16-12-11-13-17-22)27-26-23(21)18-14-9-7-5-6-8-10-15-19-25(28)29-4-2/h11-13,16-17,20H,3-10,14-15,18-19H2,1-2H3
InChIKeyOUMIRLWJCFSFQD-UHFFFAOYSA-N
XLogP6.32
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 11-(4-ethyl-6-phenylpyridazin-3-yl)undecanoate 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 5-(2-fluoro-4-phenylphenyl)pentanoate
CID 160730558
ethyl 5-(3-phenylphenyl)pentanoate
CID 146915917
ethyl 17-(2-aminophenyl)heptadecanoate
CID 21163280
ethyl 4-(2-phenylphenyl)butanoate
CID 67832505
ethyl 6-(4,5-diphenyl-1,3-thiazol-2-yl)hexanoate
CID 69005381
ethyl 12-pyridin-2-yldodecanoate
CID 3298183
ethyl 4-(4-phenylpyridin-1-ium-1-yl)butanoate
CID 97301878
ethyl 5-[3-(2-amino-2-oxoethyl)phenyl]pentanoate
CID 170976296
ethyl 7-[3-(methylamino)-5-phenylthiophen-2-yl]heptanoate
CID 10860899
ethyl 5-(2-ethoxyphenyl)pentanoate
CID 118039876
ethyl 5-(3-aminophenyl)pentanoate
CID 11775691
ethyl (E)-8-phenyloct-7-enoate
CID 139263664

Frequently Asked Questions

What is the IUPAC name of ethyl 11-(4-ethyl-6-phenylpyridazin-3-yl)undecanoate?
The IUPAC name of ethyl 11-(4-ethyl-6-phenylpyridazin-3-yl)undecanoate (CID 11474967) is ethyl 11-(4-ethyl-6-phenylpyridazin-3-yl)undecanoate.
What is the SMILES notation for ethyl 11-(4-ethyl-6-phenylpyridazin-3-yl)undecanoate?
The canonical SMILES for ethyl 11-(4-ethyl-6-phenylpyridazin-3-yl)undecanoate is CCOC(=O)CCCCCCCCCCc1nnc(-c2ccccc2)cc1CC.
What is the InChIKey of ethyl 11-(4-ethyl-6-phenylpyridazin-3-yl)undecanoate?
The InChIKey is OUMIRLWJCFSFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O2/c1-3-21-20-24(22-16-12-11-13-17-22)27-26-23(21)18-14-9-7-5-6-8-10-15-19-25(28)29-4-2/h11-13,16-17,20H,3-10,14-15,18-19H2,1-2H3.
What are the key properties of ethyl 11-(4-ethyl-6-phenylpyridazin-3-yl)undecanoate?
ethyl 11-(4-ethyl-6-phenylpyridazin-3-yl)undecanoate has a molecular weight of 396.58 g/mol, XLogP of 6.32, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-(4-ethyl-6-phenylpyridazin-3-yl)undecanoate is sourced from PubChem (CID 11474967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).