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

C29H25FN2O4 — CID 118727296

IUPAC2-[[6-[[3-(4-fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC(Cn1nc(-c3ccc(F)cc3)c(-c3ccccc3)cc1=O)C2
InChIInChI=1S/C29H25FN2O4/c30-23-12-10-21(11-13-23)29-25(20-5-2-1-3-6-20)16-27(33)32(31-29)17-19-9-14-24-22(15-19)7-4-8-26(24)36-18-28(34)35/h1-8,10-13,16,19H,9,14-15,17-18H2,(H,34,35)
InChIKeyHWMMFHGSAFFBTJ-UHFFFAOYSA-N
MW484.53 g/mol
LogP4.98
Rot. Bonds7

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

2-[[6-[[3-(4-fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 118727296) has the molecular formula C29H25FN2O4 and a molecular weight of 484.53 g/mol. Its IUPAC name is 2-[[6-[[3-(4-fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[6-[[3-(4-fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID118727296
Molecular FormulaC29H25FN2O4
Molecular Weight484.53 g/mol
Exact Mass484.18
IUPAC Name2-[[6-[[3-(4-fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC(Cn1nc(-c3ccc(F)cc3)c(-c3ccccc3)cc1=O)C2
InChIInChI=1S/C29H25FN2O4/c30-23-12-10-21(11-13-23)29-25(20-5-2-1-3-6-20)16-27(33)32(31-29)17-19-9-14-24-22(15-19)7-4-8-26(24)36-18-28(34)35/h1-8,10-13,16,19H,9,14-15,17-18H2,(H,34,35)
InChIKeyHWMMFHGSAFFBTJ-UHFFFAOYSA-N
XLogP4.98
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 54.98
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-fluorophenyl)-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-fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 118727296) is 2-[[6-[[3-(4-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCC(Cn1nc(-c3ccc(F)cc3)c(-c3ccccc3)cc1=O)C2.
What is the InChIKey of 2-[[6-[[3-(4-fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is HWMMFHGSAFFBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN2O4/c30-23-12-10-21(11-13-23)29-25(20-5-2-1-3-6-20)16-27(33)32(31-29)17-19-9-14-24-22(15-19)7-4-8-26(24)36-18-28(34)35/h1-8,10-13,16,19H,9,14-15,17-18H2,(H,34,35).
What are the key properties of 2-[[6-[[3-(4-fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[6-[[3-(4-fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 484.53 g/mol, XLogP of 4.98, 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-fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 118727296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).