7-[4-(6-pentylpyridazin-3-yl)phenoxy]heptyl acetate

C24H34N2O3 — CID 21049744

IUPAC7-[4-(6-pentylpyridazin-3-yl)phenoxy]heptyl acetate
SMILESCCCCCc1ccc(-c2ccc(OCCCCCCCOC(C)=O)cc2)nn1
InChIInChI=1S/C24H34N2O3/c1-3-4-8-11-22-14-17-24(26-25-22)21-12-15-23(16-13-21)29-19-10-7-5-6-9-18-28-20(2)27/h12-17H,3-11,18-19H2,1-2H3
InChIKeyXAKPZZIIXDIGLC-UHFFFAOYSA-N
MW398.55 g/mol
LogP5.77
Rot. Bonds14

About 7-[4-(6-pentylpyridazin-3-yl)phenoxy]heptyl acetate

7-[4-(6-pentylpyridazin-3-yl)phenoxy]heptyl acetate (PubChem CID 21049744) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is 7-[4-(6-pentylpyridazin-3-yl)phenoxy]heptyl acetate.

Molecular Properties

Compound Name7-[4-(6-pentylpyridazin-3-yl)phenoxy]heptyl acetate
PubChem CID21049744
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name7-[4-(6-pentylpyridazin-3-yl)phenoxy]heptyl acetate
SMILESCCCCCc1ccc(-c2ccc(OCCCCCCCOC(C)=O)cc2)nn1
InChIInChI=1S/C24H34N2O3/c1-3-4-8-11-22-14-17-24(26-25-22)21-12-15-23(16-13-21)29-19-10-7-5-6-9-18-28-20(2)27/h12-17H,3-11,18-19H2,1-2H3
InChIKeyXAKPZZIIXDIGLC-UHFFFAOYSA-N
XLogP5.77
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[4-(6-pentylpyridazin-3-yl)phenoxy]heptyl acetate 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

3,6-bis(4-decoxyphenyl)pyridazine
CID 101171713
3-hexyl-6-[4-[3-[(2S)-2-methylbutoxy]propoxy]phenyl]pyridazine
CID 54283089
3-(4-hexoxyphenyl)-6-[2-(4-propylcyclohexyl)ethyl]pyridazine
CID 139779161
3-(4-heptoxyphenyl)-6-[2-(4-methylcyclohexyl)ethyl]pyridazine
CID 139778646
3-[2-(4-ethylcyclohexyl)ethyl]-6-(4-heptoxyphenyl)pyridazine
CID 139778846
3-(4-butoxyphenyl)-6-[2-(4-propylcyclohexyl)ethyl]pyridazine
CID 139778924
3-(4-butoxybutoxy)-6-(6-heptyl-3-pyridinyl)pyridazine
CID 22412684
1-[4-[5-(4-hexoxyphenyl)-2-pyridinyl]phenyl]ethanone
CID 58428302
2-(4-heptoxyphenyl)pyrimidine-5-carboxamide
CID 14745788
5-dodecyl-2-(4-octoxyphenyl)pyridine
CID 139626618
6-(4-hexoxyphenyl)pyridine-3-carboxylic acid
CID 12576504
3-[4-[2-(4-decoxyphenyl)ethynyl]phenyl]-6-dodecoxypyridazine
CID 101460428

Frequently Asked Questions

What is the IUPAC name of 7-[4-(6-pentylpyridazin-3-yl)phenoxy]heptyl acetate?
The IUPAC name of 7-[4-(6-pentylpyridazin-3-yl)phenoxy]heptyl acetate (CID 21049744) is 7-[4-(6-pentylpyridazin-3-yl)phenoxy]heptyl acetate.
What is the SMILES notation for 7-[4-(6-pentylpyridazin-3-yl)phenoxy]heptyl acetate?
The canonical SMILES for 7-[4-(6-pentylpyridazin-3-yl)phenoxy]heptyl acetate is CCCCCc1ccc(-c2ccc(OCCCCCCCOC(C)=O)cc2)nn1.
What is the InChIKey of 7-[4-(6-pentylpyridazin-3-yl)phenoxy]heptyl acetate?
The InChIKey is XAKPZZIIXDIGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-3-4-8-11-22-14-17-24(26-25-22)21-12-15-23(16-13-21)29-19-10-7-5-6-9-18-28-20(2)27/h12-17H,3-11,18-19H2,1-2H3.
What are the key properties of 7-[4-(6-pentylpyridazin-3-yl)phenoxy]heptyl acetate?
7-[4-(6-pentylpyridazin-3-yl)phenoxy]heptyl acetate has a molecular weight of 398.55 g/mol, XLogP of 5.77, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(6-pentylpyridazin-3-yl)phenoxy]heptyl acetate is sourced from PubChem (CID 21049744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).