6-[[6-(3-hydroxyphenyl)sulfinyl-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one

C23H24N2O5S — CID 143172946

IUPAC6-[[6-(3-hydroxyphenyl)sulfinyl-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one
SMILESCC1C(Oc2ccc(=O)n(C)n2)c2cc(S(=O)c3cccc(O)c3)ccc2OC1(C)C
InChIInChI=1S/C23H24N2O5S/c1-14-22(29-20-10-11-21(27)25(4)24-20)18-13-17(8-9-19(18)30-23(14,2)3)31(28)16-7-5-6-15(26)12-16/h5-14,22,26H,1-4H3
InChIKeyHPULMSRHRTUGGC-UHFFFAOYSA-N
MW440.52 g/mol
LogP3.58
Rot. Bonds4

About 6-[[6-(3-hydroxyphenyl)sulfinyl-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one

6-[[6-(3-hydroxyphenyl)sulfinyl-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one (PubChem CID 143172946) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is 6-[[6-(3-hydroxyphenyl)sulfinyl-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name6-[[6-(3-hydroxyphenyl)sulfinyl-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one
PubChem CID143172946
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name6-[[6-(3-hydroxyphenyl)sulfinyl-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one
SMILESCC1C(Oc2ccc(=O)n(C)n2)c2cc(S(=O)c3cccc(O)c3)ccc2OC1(C)C
InChIInChI=1S/C23H24N2O5S/c1-14-22(29-20-10-11-21(27)25(4)24-20)18-13-17(8-9-19(18)30-23(14,2)3)31(28)16-7-5-6-15(26)12-16/h5-14,22,26H,1-4H3
InChIKeyHPULMSRHRTUGGC-UHFFFAOYSA-N
XLogP3.58
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[[6-(3-hydroxyphenyl)sulfinyl-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one with MolForge

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Related Compounds

6-[[6-(3-hydroxyphenyl)sulfanyl-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one
CID 143092627
methyl 2-(methoxymethyl)-2,3-dimethyl-4-(1-methyl-6-oxopyridazin-3-yl)oxy-3,4-dihydrochromene-6-carboxylate
CID 67918023
3-[(2,2,3-trimethyl-6-nitro-3,4-dihydrochromen-4-yl)oxy]-1H-pyridazin-6-one
CID 22122872
4-(1-ethyl-6-oxopyridazin-3-yl)oxy-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 14739603
(3S,4R)-4-[(6-chloro-1,2-benzoxazol-3-yl)oxy]-6-(3-fluorophenyl)sulfinyl-2,2-dimethyl-3,4-dihydrochromen-3-ol
CID 71204860
6-[[(3S,4R)-3-hydroxy-6-(3-hydroxyphenyl)sulfonyl-2,2,3-trimethyl-5-oxo-4,6-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one
CID 69263066
2-(methoxymethyl)-2-methyl-4-(1-methyl-6-oxopyridazin-3-yl)oxy-3,4-dihydrochromene-6-carbonitrile
CID 67918113
(3S,4R)-3-hydroxy-2,2-dimethyl-4-[(1-methyl-6-oxopyridazin-3-yl)amino]-3,4-dihydrochromene-6-carbonitrile
CID 22846571
3-hydroxy-4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 22122894
6-[(1-amino-2,3-dihydro-1H-inden-2-yl)oxy]-2-methylpyridazin-3-one
CID 126954659
(3S,4R)-6-isocyano-2,2-dimethyl-4-(6-phenylpyridazin-3-yl)oxy-3,4-dihydrochromen-3-ol
CID 59514816
7-(benzenesulfinyl)-2,2-dimethyl-3H-chromen-4-one
CID 143248180

Frequently Asked Questions

What is the IUPAC name of 6-[[6-(3-hydroxyphenyl)sulfinyl-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one?
The IUPAC name of 6-[[6-(3-hydroxyphenyl)sulfinyl-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one (CID 143172946) is 6-[[6-(3-hydroxyphenyl)sulfinyl-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one.
What is the SMILES notation for 6-[[6-(3-hydroxyphenyl)sulfinyl-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one?
The canonical SMILES for 6-[[6-(3-hydroxyphenyl)sulfinyl-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one is CC1C(Oc2ccc(=O)n(C)n2)c2cc(S(=O)c3cccc(O)c3)ccc2OC1(C)C.
What is the InChIKey of 6-[[6-(3-hydroxyphenyl)sulfinyl-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one?
The InChIKey is HPULMSRHRTUGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-14-22(29-20-10-11-21(27)25(4)24-20)18-13-17(8-9-19(18)30-23(14,2)3)31(28)16-7-5-6-15(26)12-16/h5-14,22,26H,1-4H3.
What are the key properties of 6-[[6-(3-hydroxyphenyl)sulfinyl-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one?
6-[[6-(3-hydroxyphenyl)sulfinyl-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one has a molecular weight of 440.52 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(3-hydroxyphenyl)sulfinyl-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one is sourced from PubChem (CID 143172946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).