2-[2-(2,2-difluoroethoxy)phenyl]-4-[2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]acetyl]-6-methylpyridazin-3-one

C24H22F4N2O4 — CID 167667190

IUPAC2-[2-(2,2-difluoroethoxy)phenyl]-4-[2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]acetyl]-6-methylpyridazin-3-one
SMILESCc1cc(C(=O)Cc2c(F)cc(C(C)(C)O)cc2F)c(=O)n(-c2ccccc2OCC(F)F)n1
InChIInChI=1S/C24H22F4N2O4/c1-13-8-16(20(31)11-15-17(25)9-14(10-18(15)26)24(2,3)33)23(32)30(29-13)19-6-4-5-7-21(19)34-12-22(27)28/h4-10,22,33H,11-12H2,1-3H3
InChIKeySUQCTOARADLLHN-UHFFFAOYSA-N
MW478.44 g/mol
LogP4.12
Rot. Bonds8

About 2-[2-(2,2-difluoroethoxy)phenyl]-4-[2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]acetyl]-6-methylpyridazin-3-one

2-[2-(2,2-difluoroethoxy)phenyl]-4-[2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]acetyl]-6-methylpyridazin-3-one (PubChem CID 167667190) has the molecular formula C24H22F4N2O4 and a molecular weight of 478.44 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)phenyl]-4-[2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]acetyl]-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)phenyl]-4-[2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]acetyl]-6-methylpyridazin-3-one
PubChem CID167667190
Molecular FormulaC24H22F4N2O4
Molecular Weight478.44 g/mol
Exact Mass478.15
IUPAC Name2-[2-(2,2-difluoroethoxy)phenyl]-4-[2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]acetyl]-6-methylpyridazin-3-one
SMILESCc1cc(C(=O)Cc2c(F)cc(C(C)(C)O)cc2F)c(=O)n(-c2ccccc2OCC(F)F)n1
InChIInChI=1S/C24H22F4N2O4/c1-13-8-16(20(31)11-15-17(25)9-14(10-18(15)26)24(2,3)33)23(32)30(29-13)19-6-4-5-7-21(19)34-12-22(27)28/h4-10,22,33H,11-12H2,1-3H3
InChIKeySUQCTOARADLLHN-UHFFFAOYSA-N
XLogP4.12
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.44
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)phenyl]-4-[2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]acetyl]-6-methylpyridazin-3-one?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)phenyl]-4-[2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]acetyl]-6-methylpyridazin-3-one (CID 167667190) is 2-[2-(2,2-difluoroethoxy)phenyl]-4-[2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]acetyl]-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)phenyl]-4-[2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]acetyl]-6-methylpyridazin-3-one?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)phenyl]-4-[2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]acetyl]-6-methylpyridazin-3-one is Cc1cc(C(=O)Cc2c(F)cc(C(C)(C)O)cc2F)c(=O)n(-c2ccccc2OCC(F)F)n1.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)phenyl]-4-[2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]acetyl]-6-methylpyridazin-3-one?
The InChIKey is SUQCTOARADLLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N2O4/c1-13-8-16(20(31)11-15-17(25)9-14(10-18(15)26)24(2,3)33)23(32)30(29-13)19-6-4-5-7-21(19)34-12-22(27)28/h4-10,22,33H,11-12H2,1-3H3.
What are the key properties of 2-[2-(2,2-difluoroethoxy)phenyl]-4-[2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]acetyl]-6-methylpyridazin-3-one?
2-[2-(2,2-difluoroethoxy)phenyl]-4-[2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]acetyl]-6-methylpyridazin-3-one has a molecular weight of 478.44 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoroethoxy)phenyl]-4-[2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]acetyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 167667190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).