2-[4-[[2-cyclohexyl-4,7-bis(1-methoxyethoxy)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid

C31H36N4O6 — CID 67947373

IUPAC2-[4-[[2-cyclohexyl-4,7-bis(1-methoxyethoxy)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid
SMILESCOC(C)Oc1nnc(OC(C)OC)c2c1nc(C1CCCCC1)n2Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C31H36N4O6/c1-19(38-3)40-29-26-27(30(34-33-29)41-20(2)39-4)35(28(32-26)23-10-6-5-7-11-23)18-21-14-16-22(17-15-21)24-12-8-9-13-25(24)31(36)37/h8-9,12-17,19-20,23H,5-7,10-11,18H2,1-4H3,(H,36,37)
InChIKeyBLQFKNUXYJYDFK-UHFFFAOYSA-N
MW560.65 g/mol
LogP6.03
Rot. Bonds11

About 2-[4-[[2-cyclohexyl-4,7-bis(1-methoxyethoxy)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid

2-[4-[[2-cyclohexyl-4,7-bis(1-methoxyethoxy)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid (PubChem CID 67947373) has the molecular formula C31H36N4O6 and a molecular weight of 560.65 g/mol. Its IUPAC name is 2-[4-[[2-cyclohexyl-4,7-bis(1-methoxyethoxy)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-cyclohexyl-4,7-bis(1-methoxyethoxy)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid
PubChem CID67947373
Molecular FormulaC31H36N4O6
Molecular Weight560.65 g/mol
Exact Mass560.26
IUPAC Name2-[4-[[2-cyclohexyl-4,7-bis(1-methoxyethoxy)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid
SMILESCOC(C)Oc1nnc(OC(C)OC)c2c1nc(C1CCCCC1)n2Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C31H36N4O6/c1-19(38-3)40-29-26-27(30(34-33-29)41-20(2)39-4)35(28(32-26)23-10-6-5-7-11-23)18-21-14-16-22(17-15-21)24-12-8-9-13-25(24)31(36)37/h8-9,12-17,19-20,23H,5-7,10-11,18H2,1-4H3,(H,36,37)
InChIKeyBLQFKNUXYJYDFK-UHFFFAOYSA-N
XLogP6.03
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.65
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-cyclohexyl-4,7-bis(1-methoxyethoxy)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-cyclohexyl-4,7-bis(1-methoxyethoxy)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid (CID 67947373) is 2-[4-[[2-cyclohexyl-4,7-bis(1-methoxyethoxy)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-cyclohexyl-4,7-bis(1-methoxyethoxy)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-cyclohexyl-4,7-bis(1-methoxyethoxy)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid is COC(C)Oc1nnc(OC(C)OC)c2c1nc(C1CCCCC1)n2Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-cyclohexyl-4,7-bis(1-methoxyethoxy)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid?
The InChIKey is BLQFKNUXYJYDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O6/c1-19(38-3)40-29-26-27(30(34-33-29)41-20(2)39-4)35(28(32-26)23-10-6-5-7-11-23)18-21-14-16-22(17-15-21)24-12-8-9-13-25(24)31(36)37/h8-9,12-17,19-20,23H,5-7,10-11,18H2,1-4H3,(H,36,37).
What are the key properties of 2-[4-[[2-cyclohexyl-4,7-bis(1-methoxyethoxy)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-cyclohexyl-4,7-bis(1-methoxyethoxy)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid has a molecular weight of 560.65 g/mol, XLogP of 6.03, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-cyclohexyl-4,7-bis(1-methoxyethoxy)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 67947373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).