2-tert-butyl-4-chloro-5-[dideuterio-[4-[(1,1,2,2-tetradeuterio-2-fluoroethoxy)methyl]phenyl]methoxy]pyridazin-3-one

C18H22ClFN2O3 — CID 24864647

IUPAC2-tert-butyl-4-chloro-5-[dideuterio-[4-[(1,1,2,2-tetradeuterio-2-fluoroethoxy)methyl]phenyl]methoxy]pyridazin-3-one
SMILES[2H]C([2H])(Oc1cnn(C(C)(C)C)c(=O)c1Cl)c1ccc(COC([2H])([2H])C([2H])([2H])F)cc1
InChIInChI=1S/C18H22ClFN2O3/c1-18(2,3)22-17(23)16(19)15(10-21-22)25-12-14-6-4-13(5-7-14)11-24-9-8-20/h4-7,10H,8-9,11-12H2,1-3H3/i8D2,9D2,12D2
InChIKeyRMXZKEPDYBTFOS-BERGFZKVSA-N
MW374.87 g/mol
LogP3.72
Rot. Bonds7

About 2-tert-butyl-4-chloro-5-[dideuterio-[4-[(1,1,2,2-tetradeuterio-2-fluoroethoxy)methyl]phenyl]methoxy]pyridazin-3-one

2-tert-butyl-4-chloro-5-[dideuterio-[4-[(1,1,2,2-tetradeuterio-2-fluoroethoxy)methyl]phenyl]methoxy]pyridazin-3-one (PubChem CID 24864647) has the molecular formula C18H22ClFN2O3 and a molecular weight of 374.87 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[dideuterio-[4-[(1,1,2,2-tetradeuterio-2-fluoroethoxy)methyl]phenyl]methoxy]pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[dideuterio-[4-[(1,1,2,2-tetradeuterio-2-fluoroethoxy)methyl]phenyl]methoxy]pyridazin-3-one
PubChem CID24864647
Molecular FormulaC18H22ClFN2O3
Molecular Weight374.87 g/mol
Exact Mass374.17
IUPAC Name2-tert-butyl-4-chloro-5-[dideuterio-[4-[(1,1,2,2-tetradeuterio-2-fluoroethoxy)methyl]phenyl]methoxy]pyridazin-3-one
SMILES[2H]C([2H])(Oc1cnn(C(C)(C)C)c(=O)c1Cl)c1ccc(COC([2H])([2H])C([2H])([2H])F)cc1
InChIInChI=1S/C18H22ClFN2O3/c1-18(2,3)22-17(23)16(19)15(10-21-22)25-12-14-6-4-13(5-7-14)11-24-9-8-20/h4-7,10H,8-9,11-12H2,1-3H3/i8D2,9D2,12D2
InChIKeyRMXZKEPDYBTFOS-BERGFZKVSA-N
XLogP3.72
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-[dideuterio-[4-[(1,1,2,2-tetradeuterio-2-fluoroethoxy)methyl]phenyl]methoxy]pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[dideuterio-[4-[(1,1,2,2-tetradeuterio-2-fluoroethoxy)methyl]phenyl]methoxy]pyridazin-3-one (CID 24864647) is 2-tert-butyl-4-chloro-5-[dideuterio-[4-[(1,1,2,2-tetradeuterio-2-fluoroethoxy)methyl]phenyl]methoxy]pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[dideuterio-[4-[(1,1,2,2-tetradeuterio-2-fluoroethoxy)methyl]phenyl]methoxy]pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[dideuterio-[4-[(1,1,2,2-tetradeuterio-2-fluoroethoxy)methyl]phenyl]methoxy]pyridazin-3-one is [2H]C([2H])(Oc1cnn(C(C)(C)C)c(=O)c1Cl)c1ccc(COC([2H])([2H])C([2H])([2H])F)cc1.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[dideuterio-[4-[(1,1,2,2-tetradeuterio-2-fluoroethoxy)methyl]phenyl]methoxy]pyridazin-3-one?
The InChIKey is RMXZKEPDYBTFOS-BERGFZKVSA-N. The full InChI is InChI=1S/C18H22ClFN2O3/c1-18(2,3)22-17(23)16(19)15(10-21-22)25-12-14-6-4-13(5-7-14)11-24-9-8-20/h4-7,10H,8-9,11-12H2,1-3H3/i8D2,9D2,12D2.
What are the key properties of 2-tert-butyl-4-chloro-5-[dideuterio-[4-[(1,1,2,2-tetradeuterio-2-fluoroethoxy)methyl]phenyl]methoxy]pyridazin-3-one?
2-tert-butyl-4-chloro-5-[dideuterio-[4-[(1,1,2,2-tetradeuterio-2-fluoroethoxy)methyl]phenyl]methoxy]pyridazin-3-one has a molecular weight of 374.87 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-[dideuterio-[4-[(1,1,2,2-tetradeuterio-2-fluoroethoxy)methyl]phenyl]methoxy]pyridazin-3-one is sourced from PubChem (CID 24864647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).