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

C30H27FN2O5 — CID 118727291

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

2-[[6-[[4-(2-fluoro-3-methoxyphenyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 118727291) has the molecular formula C30H27FN2O5 and a molecular weight of 514.55 g/mol. Its IUPAC name is 2-[[6-[[4-(2-fluoro-3-methoxyphenyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-[[4-(2-fluoro-3-methoxyphenyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
• PubChem CID: 118727291
• Molecular Formula: C30H27FN2O5
• Molecular Weight: 514.55 g/mol
• Exact Mass: 514.19
• IUPAC Name: 2-[[6-[[4-(2-fluoro-3-methoxyphenyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
• SMILES: COc1cccc(-c2cc(=O)n(CC3CCc4c(cccc4OCC(=O)O)C3)nc2-c2ccccc2)c1F
• InChI: InChI=1S/C30H27FN2O5/c1-37-26-12-6-10-23(29(26)31)24-16-27(34)33(32-30(24)20-7-3-2-4-8-20)17-19-13-14-22-21(15-19)9-5-11-25(22)38-18-28(35)36/h2-12,16,19H,13-15,17-18H2,1H3,(H,35,36)
• InChIKey: MSMYVKJYMACFCG-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 90.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[6-[[4-(2-fluoro-3-methoxyphenyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 118727291) is 2-[[6-[[4-(2-fluoro-3-methoxyphenyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

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

The canonical SMILES for 2-[[6-[[4-(2-fluoro-3-methoxyphenyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is COc1cccc(-c2cc(=O)n(CC3CCc4c(cccc4OCC(=O)O)C3)nc2-c2ccccc2)c1F.

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

The InChIKey is MSMYVKJYMACFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN2O5/c1-37-26-12-6-10-23(29(26)31)24-16-27(34)33(32-30(24)20-7-3-2-4-8-20)17-19-13-14-22-21(15-19)9-5-11-25(22)38-18-28(35)36/h2-12,16,19H,13-15,17-18H2,1H3,(H,35,36).

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

2-[[6-[[4-(2-fluoro-3-methoxyphenyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 514.55 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[4-(2-fluoro-3-methoxyphenyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 118727291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).