2-[4-[(2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid

C23H22N4O2 — CID 20604663

IUPAC2-[4-[(2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc2cnncc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H22N4O2/c1-2-3-8-22-26-20-13-24-25-14-21(20)27(22)15-16-9-11-17(12-10-16)18-6-4-5-7-19(18)23(28)29/h4-7,9-14H,2-3,8,15H2,1H3,(H,28,29)
InChIKeyBBGBFXZQQUGJRT-UHFFFAOYSA-N
MW386.46 g/mol
LogP4.58
Rot. Bonds7

About 2-[4-[(2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid

2-[4-[(2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid (PubChem CID 20604663) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-[4-[(2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid
PubChem CID20604663
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name2-[4-[(2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc2cnncc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H22N4O2/c1-2-3-8-22-26-20-13-24-25-14-21(20)27(22)15-16-9-11-17(12-10-16)18-6-4-5-7-19(18)23(28)29/h4-7,9-14H,2-3,8,15H2,1H3,(H,28,29)
InChIKeyBBGBFXZQQUGJRT-UHFFFAOYSA-N
XLogP4.58
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid (CID 20604663) is 2-[4-[(2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid is CCCCc1nc2cnncc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid?
The InChIKey is BBGBFXZQQUGJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-2-3-8-22-26-20-13-24-25-14-21(20)27(22)15-16-9-11-17(12-10-16)18-6-4-5-7-19(18)23(28)29/h4-7,9-14H,2-3,8,15H2,1H3,(H,28,29).
What are the key properties of 2-[4-[(2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid?
2-[4-[(2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid has a molecular weight of 386.46 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 20604663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).