2-[[6-[(6-oxo-3,4-diphenylpyridazin-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C29H26N2O4 — CID 118727285

About 2-[[6-[(6-oxo-3,4-diphenylpyridazin-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[6-[(6-oxo-3,4-diphenylpyridazin-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 118727285) has the molecular formula C29H26N2O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is 2-[[6-[(6-oxo-3,4-diphenylpyridazin-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-[(6-oxo-3,4-diphenylpyridazin-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
• PubChem CID: 118727285
• Molecular Formula: C29H26N2O4
• Molecular Weight: 466.54 g/mol
• Exact Mass: 466.19
• IUPAC Name: 2-[[6-[(6-oxo-3,4-diphenylpyridazin-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
• SMILES: O=C(O)COc1cccc2c1CCC(Cn1nc(-c3ccccc3)c(-c3ccccc3)cc1=O)C2
• InChI: InChI=1S/C29H26N2O4/c32-27-17-25(21-8-3-1-4-9-21)29(22-10-5-2-6-11-22)30-31(27)18-20-14-15-24-23(16-20)12-7-13-26(24)35-19-28(33)34/h1-13,17,20H,14-16,18-19H2,(H,33,34)
• InChIKey: YXWLJLGDPWJSAE-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 81.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.54
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(6-oxo-3,4-diphenylpyridazin-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

The IUPAC name of 2-[[6-[(6-oxo-3,4-diphenylpyridazin-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 118727285) is 2-[[6-[(6-oxo-3,4-diphenylpyridazin-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

What is the SMILES notation for 2-[[6-[(6-oxo-3,4-diphenylpyridazin-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

The canonical SMILES for 2-[[6-[(6-oxo-3,4-diphenylpyridazin-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCC(Cn1nc(-c3ccccc3)c(-c3ccccc3)cc1=O)C2.

What is the InChIKey of 2-[[6-[(6-oxo-3,4-diphenylpyridazin-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

The InChIKey is YXWLJLGDPWJSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O4/c32-27-17-25(21-8-3-1-4-9-21)29(22-10-5-2-6-11-22)30-31(27)18-20-14-15-24-23(16-20)12-7-13-26(24)35-19-28(33)34/h1-13,17,20H,14-16,18-19H2,(H,33,34).

What are the key properties of 2-[[6-[(6-oxo-3,4-diphenylpyridazin-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

2-[[6-[(6-oxo-3,4-diphenylpyridazin-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 466.54 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[(6-oxo-3,4-diphenylpyridazin-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 118727285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).