2-(4-chlorophenyl)-4-[4-(4-fluoro-2-hydroxyphenyl)phenoxy]-5-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-one

C28H26ClFN4O4 — CID 58585180

IUPAC2-(4-chlorophenyl)-4-[4-(4-fluoro-2-hydroxyphenyl)phenoxy]-5-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-one
SMILESO=c1c(Oc2ccc(-c3ccc(F)cc3O)cc2)c(N2CCN(CCO)CC2)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C28H26ClFN4O4/c29-20-3-6-22(7-4-20)34-28(37)27(25(18-31-34)33-13-11-32(12-14-33)15-16-35)38-23-8-1-19(2-9-23)24-10-5-21(30)17-26(24)36/h1-10,17-18,35-36H,11-16H2
InChIKeyIJJVVLKKNYJIFH-UHFFFAOYSA-N
MW536.99 g/mol
LogP4.30
Rot. Bonds7

About 2-(4-chlorophenyl)-4-[4-(4-fluoro-2-hydroxyphenyl)phenoxy]-5-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-one

2-(4-chlorophenyl)-4-[4-(4-fluoro-2-hydroxyphenyl)phenoxy]-5-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-one (PubChem CID 58585180) has the molecular formula C28H26ClFN4O4 and a molecular weight of 536.99 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[4-(4-fluoro-2-hydroxyphenyl)phenoxy]-5-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-[4-(4-fluoro-2-hydroxyphenyl)phenoxy]-5-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-one
PubChem CID58585180
Molecular FormulaC28H26ClFN4O4
Molecular Weight536.99 g/mol
Exact Mass536.16
IUPAC Name2-(4-chlorophenyl)-4-[4-(4-fluoro-2-hydroxyphenyl)phenoxy]-5-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-one
SMILESO=c1c(Oc2ccc(-c3ccc(F)cc3O)cc2)c(N2CCN(CCO)CC2)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C28H26ClFN4O4/c29-20-3-6-22(7-4-20)34-28(37)27(25(18-31-34)33-13-11-32(12-14-33)15-16-35)38-23-8-1-19(2-9-23)24-10-5-21(30)17-26(24)36/h1-10,17-18,35-36H,11-16H2
InChIKeyIJJVVLKKNYJIFH-UHFFFAOYSA-N
XLogP4.30
TPSA91.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.99
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-[4-(4-fluoro-2-hydroxyphenyl)phenoxy]-5-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-one?
The IUPAC name of 2-(4-chlorophenyl)-4-[4-(4-fluoro-2-hydroxyphenyl)phenoxy]-5-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-one (CID 58585180) is 2-(4-chlorophenyl)-4-[4-(4-fluoro-2-hydroxyphenyl)phenoxy]-5-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-4-[4-(4-fluoro-2-hydroxyphenyl)phenoxy]-5-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-4-[4-(4-fluoro-2-hydroxyphenyl)phenoxy]-5-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-one is O=c1c(Oc2ccc(-c3ccc(F)cc3O)cc2)c(N2CCN(CCO)CC2)cnn1-c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-4-[4-(4-fluoro-2-hydroxyphenyl)phenoxy]-5-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-one?
The InChIKey is IJJVVLKKNYJIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN4O4/c29-20-3-6-22(7-4-20)34-28(37)27(25(18-31-34)33-13-11-32(12-14-33)15-16-35)38-23-8-1-19(2-9-23)24-10-5-21(30)17-26(24)36/h1-10,17-18,35-36H,11-16H2.
What are the key properties of 2-(4-chlorophenyl)-4-[4-(4-fluoro-2-hydroxyphenyl)phenoxy]-5-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-one?
2-(4-chlorophenyl)-4-[4-(4-fluoro-2-hydroxyphenyl)phenoxy]-5-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-one has a molecular weight of 536.99 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-[4-(4-fluoro-2-hydroxyphenyl)phenoxy]-5-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 58585180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).