2-tert-butyl-4-chloro-5-[[2-chloro-4-(3-fluoropropoxy)phenyl]methoxy]pyridazin-3-one

C18H21Cl2FN2O3 — CID 73293429

IUPAC2-tert-butyl-4-chloro-5-[[2-chloro-4-(3-fluoropropoxy)phenyl]methoxy]pyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2ccc(OCCCF)cc2Cl)c(Cl)c1=O
InChIInChI=1S/C18H21Cl2FN2O3/c1-18(2,3)23-17(24)16(20)15(10-22-23)26-11-12-5-6-13(9-14(12)19)25-8-4-7-21/h5-6,9-10H,4,7-8,11H2,1-3H3
InChIKeyPCLSVXVZUOSSCW-UHFFFAOYSA-N
MW403.28 g/mol
LogP4.62
Rot. Bonds7

About 2-tert-butyl-4-chloro-5-[[2-chloro-4-(3-fluoropropoxy)phenyl]methoxy]pyridazin-3-one

2-tert-butyl-4-chloro-5-[[2-chloro-4-(3-fluoropropoxy)phenyl]methoxy]pyridazin-3-one (PubChem CID 73293429) has the molecular formula C18H21Cl2FN2O3 and a molecular weight of 403.28 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[[2-chloro-4-(3-fluoropropoxy)phenyl]methoxy]pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[[2-chloro-4-(3-fluoropropoxy)phenyl]methoxy]pyridazin-3-one
PubChem CID73293429
Molecular FormulaC18H21Cl2FN2O3
Molecular Weight403.28 g/mol
Exact Mass402.09
IUPAC Name2-tert-butyl-4-chloro-5-[[2-chloro-4-(3-fluoropropoxy)phenyl]methoxy]pyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2ccc(OCCCF)cc2Cl)c(Cl)c1=O
InChIInChI=1S/C18H21Cl2FN2O3/c1-18(2,3)23-17(24)16(20)15(10-22-23)26-11-12-5-6-13(9-14(12)19)25-8-4-7-21/h5-6,9-10H,4,7-8,11H2,1-3H3
InChIKeyPCLSVXVZUOSSCW-UHFFFAOYSA-N
XLogP4.62
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.28
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-[[2-chloro-4-(3-fluoropropoxy)phenyl]methoxy]pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[[2-chloro-4-(3-fluoropropoxy)phenyl]methoxy]pyridazin-3-one (CID 73293429) is 2-tert-butyl-4-chloro-5-[[2-chloro-4-(3-fluoropropoxy)phenyl]methoxy]pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[[2-chloro-4-(3-fluoropropoxy)phenyl]methoxy]pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[[2-chloro-4-(3-fluoropropoxy)phenyl]methoxy]pyridazin-3-one is CC(C)(C)n1ncc(OCc2ccc(OCCCF)cc2Cl)c(Cl)c1=O.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[[2-chloro-4-(3-fluoropropoxy)phenyl]methoxy]pyridazin-3-one?
The InChIKey is PCLSVXVZUOSSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2FN2O3/c1-18(2,3)23-17(24)16(20)15(10-22-23)26-11-12-5-6-13(9-14(12)19)25-8-4-7-21/h5-6,9-10H,4,7-8,11H2,1-3H3.
What are the key properties of 2-tert-butyl-4-chloro-5-[[2-chloro-4-(3-fluoropropoxy)phenyl]methoxy]pyridazin-3-one?
2-tert-butyl-4-chloro-5-[[2-chloro-4-(3-fluoropropoxy)phenyl]methoxy]pyridazin-3-one has a molecular weight of 403.28 g/mol, XLogP of 4.62, 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-[[2-chloro-4-(3-fluoropropoxy)phenyl]methoxy]pyridazin-3-one is sourced from PubChem (CID 73293429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).