4,5-dichloro-2-[3-chloro-4-[[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]phenyl]pyridazin-3-one

C19H16Cl3N3O3 — CID 52676662

IUPAC4,5-dichloro-2-[3-chloro-4-[[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]phenyl]pyridazin-3-one
SMILESCOc1ccc([C@@H](O)CNc2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2Cl)cc1
InChIInChI=1S/C19H16Cl3N3O3/c1-28-13-5-2-11(3-6-13)17(26)10-23-16-7-4-12(8-14(16)20)25-19(27)18(22)15(21)9-24-25/h2-9,17,23,26H,10H2,1H3/t17-/m0/s1
InChIKeyIVJNNTIQQFKVSU-KRWDZBQOSA-N
MW440.71 g/mol
LogP4.35
Rot. Bonds6

About 4,5-dichloro-2-[3-chloro-4-[[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]phenyl]pyridazin-3-one

4,5-dichloro-2-[3-chloro-4-[[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]phenyl]pyridazin-3-one (PubChem CID 52676662) has the molecular formula C19H16Cl3N3O3 and a molecular weight of 440.71 g/mol. Its IUPAC name is 4,5-dichloro-2-[3-chloro-4-[[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]phenyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-[3-chloro-4-[[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]phenyl]pyridazin-3-one
PubChem CID52676662
Molecular FormulaC19H16Cl3N3O3
Molecular Weight440.71 g/mol
Exact Mass439.03
IUPAC Name4,5-dichloro-2-[3-chloro-4-[[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]phenyl]pyridazin-3-one
SMILESCOc1ccc([C@@H](O)CNc2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2Cl)cc1
InChIInChI=1S/C19H16Cl3N3O3/c1-28-13-5-2-11(3-6-13)17(26)10-23-16-7-4-12(8-14(16)20)25-19(27)18(22)15(21)9-24-25/h2-9,17,23,26H,10H2,1H3/t17-/m0/s1
InChIKeyIVJNNTIQQFKVSU-KRWDZBQOSA-N
XLogP4.35
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.71
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[3-chloro-4-[[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]phenyl]pyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-[3-chloro-4-[[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]phenyl]pyridazin-3-one (CID 52676662) is 4,5-dichloro-2-[3-chloro-4-[[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]phenyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-[3-chloro-4-[[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]phenyl]pyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-[3-chloro-4-[[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]phenyl]pyridazin-3-one is COc1ccc([C@@H](O)CNc2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2Cl)cc1.
What is the InChIKey of 4,5-dichloro-2-[3-chloro-4-[[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]phenyl]pyridazin-3-one?
The InChIKey is IVJNNTIQQFKVSU-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H16Cl3N3O3/c1-28-13-5-2-11(3-6-13)17(26)10-23-16-7-4-12(8-14(16)20)25-19(27)18(22)15(21)9-24-25/h2-9,17,23,26H,10H2,1H3/t17-/m0/s1.
What are the key properties of 4,5-dichloro-2-[3-chloro-4-[[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]phenyl]pyridazin-3-one?
4,5-dichloro-2-[3-chloro-4-[[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]phenyl]pyridazin-3-one has a molecular weight of 440.71 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[3-chloro-4-[[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]phenyl]pyridazin-3-one is sourced from PubChem (CID 52676662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).