2-tert-butyl-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-4-propan-2-ylpyridazin-3-one

C21H29FN2O3 — CID 90062694

IUPAC2-tert-butyl-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-4-propan-2-ylpyridazin-3-one
SMILESCC(C)c1c(OCc2ccc(COCCF)cc2)cnn(C(C)(C)C)c1=O
InChIInChI=1S/C21H29FN2O3/c1-15(2)19-18(12-23-24(20(19)25)21(3,4)5)27-14-17-8-6-16(7-9-17)13-26-11-10-22/h6-9,12,15H,10-11,13-14H2,1-5H3
InChIKeyHCUQQYQRJKWKMR-UHFFFAOYSA-N
MW376.47 g/mol
LogP4.19
Rot. Bonds8

About 2-tert-butyl-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-4-propan-2-ylpyridazin-3-one

2-tert-butyl-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-4-propan-2-ylpyridazin-3-one (PubChem CID 90062694) has the molecular formula C21H29FN2O3 and a molecular weight of 376.47 g/mol. Its IUPAC name is 2-tert-butyl-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-4-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-4-propan-2-ylpyridazin-3-one
PubChem CID90062694
Molecular FormulaC21H29FN2O3
Molecular Weight376.47 g/mol
Exact Mass376.22
IUPAC Name2-tert-butyl-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-4-propan-2-ylpyridazin-3-one
SMILESCC(C)c1c(OCc2ccc(COCCF)cc2)cnn(C(C)(C)C)c1=O
InChIInChI=1S/C21H29FN2O3/c1-15(2)19-18(12-23-24(20(19)25)21(3,4)5)27-14-17-8-6-16(7-9-17)13-26-11-10-22/h6-9,12,15H,10-11,13-14H2,1-5H3
InChIKeyHCUQQYQRJKWKMR-UHFFFAOYSA-N
XLogP4.19
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 54.19
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-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-4-propan-2-ylpyridazin-3-one?
The IUPAC name of 2-tert-butyl-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-4-propan-2-ylpyridazin-3-one (CID 90062694) is 2-tert-butyl-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-4-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-4-propan-2-ylpyridazin-3-one?
The canonical SMILES for 2-tert-butyl-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-4-propan-2-ylpyridazin-3-one is CC(C)c1c(OCc2ccc(COCCF)cc2)cnn(C(C)(C)C)c1=O.
What is the InChIKey of 2-tert-butyl-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-4-propan-2-ylpyridazin-3-one?
The InChIKey is HCUQQYQRJKWKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O3/c1-15(2)19-18(12-23-24(20(19)25)21(3,4)5)27-14-17-8-6-16(7-9-17)13-26-11-10-22/h6-9,12,15H,10-11,13-14H2,1-5H3.
What are the key properties of 2-tert-butyl-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-4-propan-2-ylpyridazin-3-one?
2-tert-butyl-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-4-propan-2-ylpyridazin-3-one has a molecular weight of 376.47 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-4-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 90062694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).