3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-pentoxypyridazine

C30H44F2N2O — CID 139778516

IUPAC3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-pentoxypyridazine
SMILESCCCCCCCC1CCC(CCc2ccc(-c3ccc(OCCCCC)nn3)c(F)c2F)CC1
InChIInChI=1S/C30H44F2N2O/c1-3-5-7-8-9-11-23-12-14-24(15-13-23)16-17-25-18-19-26(30(32)29(25)31)27-20-21-28(34-33-27)35-22-10-6-4-2/h18-21,23-24H,3-17,22H2,1-2H3
InChIKeyMIQXTPYOGQTBBK-UHFFFAOYSA-N
MW486.69 g/mol
LogP9.09
Rot. Bonds15

About 3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-pentoxypyridazine

3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-pentoxypyridazine (PubChem CID 139778516) has the molecular formula C30H44F2N2O and a molecular weight of 486.69 g/mol. Its IUPAC name is 3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-pentoxypyridazine.

Molecular Properties

Compound Name3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-pentoxypyridazine
PubChem CID139778516
Molecular FormulaC30H44F2N2O
Molecular Weight486.69 g/mol
Exact Mass486.34
IUPAC Name3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-pentoxypyridazine
SMILESCCCCCCCC1CCC(CCc2ccc(-c3ccc(OCCCCC)nn3)c(F)c2F)CC1
InChIInChI=1S/C30H44F2N2O/c1-3-5-7-8-9-11-23-12-14-24(15-13-23)16-17-25-18-19-26(30(32)29(25)31)27-20-21-28(34-33-27)35-22-10-6-4-2/h18-21,23-24H,3-17,22H2,1-2H3
InChIKeyMIQXTPYOGQTBBK-UHFFFAOYSA-N
XLogP9.09
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.69
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl]-6-methoxypyridazine
CID 139779129
3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-pentylpyridazine
CID 139778778
3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-propylpyridazine
CID 139779130
3-[3-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine
CID 139778571
3-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine
CID 139779043
3-[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl]-6-hexylpyridazine
CID 139778733
3-[4-[2-(4-butylcyclohexyl)ethyl]-3-fluorophenyl]-6-heptoxypyridazine
CID 139778675
3-(2,3-difluoro-4-heptoxyphenyl)-6-[2-(4-hexylcyclohexyl)ethyl]pyridazine
CID 139778706
3-[3-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine
CID 139779031
3-[4-[2-(4-ethylcyclohexyl)ethyl]-3-fluorophenyl]-6-pentoxypyridazine
CID 67787145
1-[2-(4-decylcyclohexyl)ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene
CID 59874056
2,3-difluoro-1-[2-(4-heptylcyclohexyl)ethyl]-4-(4-heptylphenyl)benzene
CID 67895821

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-pentoxypyridazine?
The IUPAC name of 3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-pentoxypyridazine (CID 139778516) is 3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-pentoxypyridazine.
What is the SMILES notation for 3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-pentoxypyridazine?
The canonical SMILES for 3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-pentoxypyridazine is CCCCCCCC1CCC(CCc2ccc(-c3ccc(OCCCCC)nn3)c(F)c2F)CC1.
What is the InChIKey of 3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-pentoxypyridazine?
The InChIKey is MIQXTPYOGQTBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44F2N2O/c1-3-5-7-8-9-11-23-12-14-24(15-13-23)16-17-25-18-19-26(30(32)29(25)31)27-20-21-28(34-33-27)35-22-10-6-4-2/h18-21,23-24H,3-17,22H2,1-2H3.
What are the key properties of 3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-pentoxypyridazine?
3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-pentoxypyridazine has a molecular weight of 486.69 g/mol, XLogP of 9.09, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-pentoxypyridazine is sourced from PubChem (CID 139778516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).