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

C29H25ClN2O4 — CID 118727290

IUPAC2-[[6-[[4-(3-chlorophenyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC(Cn1nc(-c3ccccc3)c(-c3cccc(Cl)c3)cc1=O)C2
InChIInChI=1S/C29H25ClN2O4/c30-23-10-4-8-22(15-23)25-16-27(33)32(31-29(25)20-6-2-1-3-7-20)17-19-12-13-24-21(14-19)9-5-11-26(24)36-18-28(34)35/h1-11,15-16,19H,12-14,17-18H2,(H,34,35)
InChIKeyXMPQKKXTNQGHJU-UHFFFAOYSA-N
MW500.98 g/mol
LogP5.50
Rot. Bonds7

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

2-[[6-[[4-(3-chlorophenyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 118727290) has the molecular formula C29H25ClN2O4 and a molecular weight of 500.98 g/mol. Its IUPAC name is 2-[[6-[[4-(3-chlorophenyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[6-[[4-(3-chlorophenyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID118727290
Molecular FormulaC29H25ClN2O4
Molecular Weight500.98 g/mol
Exact Mass500.15
IUPAC Name2-[[6-[[4-(3-chlorophenyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC(Cn1nc(-c3ccccc3)c(-c3cccc(Cl)c3)cc1=O)C2
InChIInChI=1S/C29H25ClN2O4/c30-23-10-4-8-22(15-23)25-16-27(33)32(31-29(25)20-6-2-1-3-7-20)17-19-12-13-24-21(14-19)9-5-11-26(24)36-18-28(34)35/h1-11,15-16,19H,12-14,17-18H2,(H,34,35)
InChIKeyXMPQKKXTNQGHJU-UHFFFAOYSA-N
XLogP5.50
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.98
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[4-(3-chlorophenyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[6-[[4-(3-chlorophenyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 118727290) is 2-[[6-[[4-(3-chlorophenyl)-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-(3-chlorophenyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[6-[[4-(3-chlorophenyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCC(Cn1nc(-c3ccccc3)c(-c3cccc(Cl)c3)cc1=O)C2.
What is the InChIKey of 2-[[6-[[4-(3-chlorophenyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is XMPQKKXTNQGHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN2O4/c30-23-10-4-8-22(15-23)25-16-27(33)32(31-29(25)20-6-2-1-3-7-20)17-19-12-13-24-21(14-19)9-5-11-26(24)36-18-28(34)35/h1-11,15-16,19H,12-14,17-18H2,(H,34,35).
What are the key properties of 2-[[6-[[4-(3-chlorophenyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[6-[[4-(3-chlorophenyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 500.98 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[4-(3-chlorophenyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 118727290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).