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

C30H28N2O5 — CID 118727294

IUPAC2-[[6-[[3-(4-methoxyphenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESCOc1ccc(-c2nn(CC3CCc4c(cccc4OCC(=O)O)C3)c(=O)cc2-c2ccccc2)cc1
InChIInChI=1S/C30H28N2O5/c1-36-24-13-11-22(12-14-24)30-26(21-6-3-2-4-7-21)17-28(33)32(31-30)18-20-10-15-25-23(16-20)8-5-9-27(25)37-19-29(34)35/h2-9,11-14,17,20H,10,15-16,18-19H2,1H3,(H,34,35)
InChIKeyBCPHVBRRBWWPKE-UHFFFAOYSA-N
MW496.56 g/mol
LogP4.85
Rot. Bonds8

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

2-[[6-[[3-(4-methoxyphenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 118727294) has the molecular formula C30H28N2O5 and a molecular weight of 496.56 g/mol. Its IUPAC name is 2-[[6-[[3-(4-methoxyphenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[6-[[3-(4-methoxyphenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID118727294
Molecular FormulaC30H28N2O5
Molecular Weight496.56 g/mol
Exact Mass496.20
IUPAC Name2-[[6-[[3-(4-methoxyphenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESCOc1ccc(-c2nn(CC3CCc4c(cccc4OCC(=O)O)C3)c(=O)cc2-c2ccccc2)cc1
InChIInChI=1S/C30H28N2O5/c1-36-24-13-11-22(12-14-24)30-26(21-6-3-2-4-7-21)17-28(33)32(31-30)18-20-10-15-25-23(16-20)8-5-9-27(25)37-19-29(34)35/h2-9,11-14,17,20H,10,15-16,18-19H2,1H3,(H,34,35)
InChIKeyBCPHVBRRBWWPKE-UHFFFAOYSA-N
XLogP4.85
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[3-(4-methoxyphenyl)-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-methoxyphenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 118727294) is 2-[[6-[[3-(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is COc1ccc(-c2nn(CC3CCc4c(cccc4OCC(=O)O)C3)c(=O)cc2-c2ccccc2)cc1.
What is the InChIKey of 2-[[6-[[3-(4-methoxyphenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is BCPHVBRRBWWPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O5/c1-36-24-13-11-22(12-14-24)30-26(21-6-3-2-4-7-21)17-28(33)32(31-30)18-20-10-15-25-23(16-20)8-5-9-27(25)37-19-29(34)35/h2-9,11-14,17,20H,10,15-16,18-19H2,1H3,(H,34,35).
What are the key properties of 2-[[6-[[3-(4-methoxyphenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[6-[[3-(4-methoxyphenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 496.56 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[3-(4-methoxyphenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 118727294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).