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

C30H28N2O4 — CID 118727295

IUPAC2-[[6-[[3-(4-methylphenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESCc1ccc(-c2nn(CC3CCc4c(cccc4OCC(=O)O)C3)c(=O)cc2-c2ccccc2)cc1
InChIInChI=1S/C30H28N2O4/c1-20-10-13-23(14-11-20)30-26(22-6-3-2-4-7-22)17-28(33)32(31-30)18-21-12-15-25-24(16-21)8-5-9-27(25)36-19-29(34)35/h2-11,13-14,17,21H,12,15-16,18-19H2,1H3,(H,34,35)
InChIKeyWTFHMLBXIKRNAC-UHFFFAOYSA-N
MW480.56 g/mol
LogP5.15
Rot. Bonds7

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

2-[[6-[[3-(4-methylphenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 118727295) has the molecular formula C30H28N2O4 and a molecular weight of 480.56 g/mol. Its IUPAC name is 2-[[6-[[3-(4-methylphenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[6-[[3-(4-methylphenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID118727295
Molecular FormulaC30H28N2O4
Molecular Weight480.56 g/mol
Exact Mass480.20
IUPAC Name2-[[6-[[3-(4-methylphenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESCc1ccc(-c2nn(CC3CCc4c(cccc4OCC(=O)O)C3)c(=O)cc2-c2ccccc2)cc1
InChIInChI=1S/C30H28N2O4/c1-20-10-13-23(14-11-20)30-26(22-6-3-2-4-7-22)17-28(33)32(31-30)18-21-12-15-25-24(16-21)8-5-9-27(25)36-19-29(34)35/h2-11,13-14,17,21H,12,15-16,18-19H2,1H3,(H,34,35)
InChIKeyWTFHMLBXIKRNAC-UHFFFAOYSA-N
XLogP5.15
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[3-(4-methylphenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[6-[[3-(4-methylphenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 118727295) is 2-[[6-[[3-(4-methylphenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[6-[[3-(4-methylphenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[6-[[3-(4-methylphenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is Cc1ccc(-c2nn(CC3CCc4c(cccc4OCC(=O)O)C3)c(=O)cc2-c2ccccc2)cc1.
What is the InChIKey of 2-[[6-[[3-(4-methylphenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is WTFHMLBXIKRNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O4/c1-20-10-13-23(14-11-20)30-26(22-6-3-2-4-7-22)17-28(33)32(31-30)18-21-12-15-25-24(16-21)8-5-9-27(25)36-19-29(34)35/h2-11,13-14,17,21H,12,15-16,18-19H2,1H3,(H,34,35).
What are the key properties of 2-[[6-[[3-(4-methylphenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[6-[[3-(4-methylphenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 480.56 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[3-(4-methylphenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 118727295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).