2-tert-butyl-4-chloro-5-[[4-[4-(3-fluoropropoxy)phenyl]phenyl]methoxy]-3H-pyridazine

C24H28ClFN2O2 — CID 154603926

IUPAC2-tert-butyl-4-chloro-5-[[4-[4-(3-fluoropropoxy)phenyl]phenyl]methoxy]-3H-pyridazine
SMILESCC(C)(C)N1CC(Cl)=C(OCc2ccc(-c3ccc(OCCCF)cc3)cc2)C=N1
InChIInChI=1S/C24H28ClFN2O2/c1-24(2,3)28-16-22(25)23(15-27-28)30-17-18-5-7-19(8-6-18)20-9-11-21(12-10-20)29-14-4-13-26/h5-12,15H,4,13-14,16-17H2,1-3H3
InChIKeyTWMSZNAAUSKHFG-UHFFFAOYSA-N
MW430.95 g/mol
LogP6.16
Rot. Bonds8

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

2-tert-butyl-4-chloro-5-[[4-[4-(3-fluoropropoxy)phenyl]phenyl]methoxy]-3H-pyridazine (PubChem CID 154603926) has the molecular formula C24H28ClFN2O2 and a molecular weight of 430.95 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[[4-[4-(3-fluoropropoxy)phenyl]phenyl]methoxy]-3H-pyridazine.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[[4-[4-(3-fluoropropoxy)phenyl]phenyl]methoxy]-3H-pyridazine
PubChem CID154603926
Molecular FormulaC24H28ClFN2O2
Molecular Weight430.95 g/mol
Exact Mass430.18
IUPAC Name2-tert-butyl-4-chloro-5-[[4-[4-(3-fluoropropoxy)phenyl]phenyl]methoxy]-3H-pyridazine
SMILESCC(C)(C)N1CC(Cl)=C(OCc2ccc(-c3ccc(OCCCF)cc3)cc2)C=N1
InChIInChI=1S/C24H28ClFN2O2/c1-24(2,3)28-16-22(25)23(15-27-28)30-17-18-5-7-19(8-6-18)20-9-11-21(12-10-20)29-14-4-13-26/h5-12,15H,4,13-14,16-17H2,1-3H3
InChIKeyTWMSZNAAUSKHFG-UHFFFAOYSA-N
XLogP6.16
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.95
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[4-[4-(3-fluoropropoxy)phenyl]phenyl]methoxy]-3H-pyridazine?
The IUPAC name of 2-tert-butyl-4-chloro-5-[[4-[4-(3-fluoropropoxy)phenyl]phenyl]methoxy]-3H-pyridazine (CID 154603926) is 2-tert-butyl-4-chloro-5-[[4-[4-(3-fluoropropoxy)phenyl]phenyl]methoxy]-3H-pyridazine.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[[4-[4-(3-fluoropropoxy)phenyl]phenyl]methoxy]-3H-pyridazine?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[[4-[4-(3-fluoropropoxy)phenyl]phenyl]methoxy]-3H-pyridazine is CC(C)(C)N1CC(Cl)=C(OCc2ccc(-c3ccc(OCCCF)cc3)cc2)C=N1.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[[4-[4-(3-fluoropropoxy)phenyl]phenyl]methoxy]-3H-pyridazine?
The InChIKey is TWMSZNAAUSKHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN2O2/c1-24(2,3)28-16-22(25)23(15-27-28)30-17-18-5-7-19(8-6-18)20-9-11-21(12-10-20)29-14-4-13-26/h5-12,15H,4,13-14,16-17H2,1-3H3.
What are the key properties of 2-tert-butyl-4-chloro-5-[[4-[4-(3-fluoropropoxy)phenyl]phenyl]methoxy]-3H-pyridazine?
2-tert-butyl-4-chloro-5-[[4-[4-(3-fluoropropoxy)phenyl]phenyl]methoxy]-3H-pyridazine has a molecular weight of 430.95 g/mol, XLogP of 6.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-[[4-[4-(3-fluoropropoxy)phenyl]phenyl]methoxy]-3H-pyridazine is sourced from PubChem (CID 154603926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).