[6-[(4-pentanoylcyclohexyl)methoxy]pyridazin-3-yl] butanoate

C20H30N2O4 — CID 70444468

IUPAC[6-[(4-pentanoylcyclohexyl)methoxy]pyridazin-3-yl] butanoate
SMILESCCCCC(=O)C1CCC(COc2ccc(OC(=O)CCC)nn2)CC1
InChIInChI=1S/C20H30N2O4/c1-3-5-7-17(23)16-10-8-15(9-11-16)14-25-18-12-13-19(22-21-18)26-20(24)6-4-2/h12-13,15-16H,3-11,14H2,1-2H3
InChIKeyMIDFRWHBFDDMBO-UHFFFAOYSA-N
MW362.47 g/mol
LogP4.13
Rot. Bonds10

About [6-[(4-pentanoylcyclohexyl)methoxy]pyridazin-3-yl] butanoate

[6-[(4-pentanoylcyclohexyl)methoxy]pyridazin-3-yl] butanoate (PubChem CID 70444468) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is [6-[(4-pentanoylcyclohexyl)methoxy]pyridazin-3-yl] butanoate.

Molecular Properties

Compound Name[6-[(4-pentanoylcyclohexyl)methoxy]pyridazin-3-yl] butanoate
PubChem CID70444468
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name[6-[(4-pentanoylcyclohexyl)methoxy]pyridazin-3-yl] butanoate
SMILESCCCCC(=O)C1CCC(COc2ccc(OC(=O)CCC)nn2)CC1
InChIInChI=1S/C20H30N2O4/c1-3-5-7-17(23)16-10-8-15(9-11-16)14-25-18-12-13-19(22-21-18)26-20(24)6-4-2/h12-13,15-16H,3-11,14H2,1-2H3
InChIKeyMIDFRWHBFDDMBO-UHFFFAOYSA-N
XLogP4.13
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[(4-propylphenoxy)methyl]cyclohexyl]pentan-1-one
CID 70444198
1-[4-[4-(4-pentanoylcyclohexyl)phenyl]cyclohexyl]pentan-1-one
CID 101058020
1-(4-methylcyclohexyl)pentan-1-one
CID 62621945
(4-fluorophenyl) 4-pentanoylcyclohexane-1-carboxylate
CID 70444257
1-[4-(aminomethyl)cyclohexyl]hexan-1-one
CID 116592469
3-bromo-6-(cyclopropylmethoxy)pyridazine
CID 169494579
1-(4-propylcyclohexyl)decan-1-one
CID 65424252
1-(4-butanoylcyclohexyl)butan-1-one
CID 21294983
(4-pentanoyloxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 71328341
[4-(pentanoyloxymethyl)cyclohexyl]methyl pentanoate
CID 101298142
1-cycloheptylpentan-1-one
CID 65399298
1-[4-(4-chlorophenyl)cyclohexyl]pentan-1-one
CID 3104712

Frequently Asked Questions

What is the IUPAC name of [6-[(4-pentanoylcyclohexyl)methoxy]pyridazin-3-yl] butanoate?
The IUPAC name of [6-[(4-pentanoylcyclohexyl)methoxy]pyridazin-3-yl] butanoate (CID 70444468) is [6-[(4-pentanoylcyclohexyl)methoxy]pyridazin-3-yl] butanoate.
What is the SMILES notation for [6-[(4-pentanoylcyclohexyl)methoxy]pyridazin-3-yl] butanoate?
The canonical SMILES for [6-[(4-pentanoylcyclohexyl)methoxy]pyridazin-3-yl] butanoate is CCCCC(=O)C1CCC(COc2ccc(OC(=O)CCC)nn2)CC1.
What is the InChIKey of [6-[(4-pentanoylcyclohexyl)methoxy]pyridazin-3-yl] butanoate?
The InChIKey is MIDFRWHBFDDMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-3-5-7-17(23)16-10-8-15(9-11-16)14-25-18-12-13-19(22-21-18)26-20(24)6-4-2/h12-13,15-16H,3-11,14H2,1-2H3.
What are the key properties of [6-[(4-pentanoylcyclohexyl)methoxy]pyridazin-3-yl] butanoate?
[6-[(4-pentanoylcyclohexyl)methoxy]pyridazin-3-yl] butanoate has a molecular weight of 362.47 g/mol, XLogP of 4.13, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-pentanoylcyclohexyl)methoxy]pyridazin-3-yl] butanoate is sourced from PubChem (CID 70444468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).