2-[3-(4-methoxyoxan-4-yl)phenoxy]-1-[1-(4-methylsulfonylphenyl)-5-phenyl-3H-pyrazol-2-yl]ethanone

C30H32N2O6S — CID 22246093

IUPAC2-[3-(4-methoxyoxan-4-yl)phenoxy]-1-[1-(4-methylsulfonylphenyl)-5-phenyl-3H-pyrazol-2-yl]ethanone
SMILESCOC1(c2cccc(OCC(=O)N3CC=C(c4ccccc4)N3c3ccc(S(C)(=O)=O)cc3)c2)CCOCC1
InChIInChI=1S/C30H32N2O6S/c1-36-30(16-19-37-20-17-30)24-9-6-10-26(21-24)38-22-29(33)31-18-15-28(23-7-4-3-5-8-23)32(31)25-11-13-27(14-12-25)39(2,34)35/h3-15,21H,16-20,22H2,1-2H3
InChIKeyHVDMCSUZXGTWLH-UHFFFAOYSA-N
MW548.66 g/mol
LogP4.43
Rot. Bonds8

About 2-[3-(4-methoxyoxan-4-yl)phenoxy]-1-[1-(4-methylsulfonylphenyl)-5-phenyl-3H-pyrazol-2-yl]ethanone

2-[3-(4-methoxyoxan-4-yl)phenoxy]-1-[1-(4-methylsulfonylphenyl)-5-phenyl-3H-pyrazol-2-yl]ethanone (PubChem CID 22246093) has the molecular formula C30H32N2O6S and a molecular weight of 548.66 g/mol. Its IUPAC name is 2-[3-(4-methoxyoxan-4-yl)phenoxy]-1-[1-(4-methylsulfonylphenyl)-5-phenyl-3H-pyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-[3-(4-methoxyoxan-4-yl)phenoxy]-1-[1-(4-methylsulfonylphenyl)-5-phenyl-3H-pyrazol-2-yl]ethanone
PubChem CID22246093
Molecular FormulaC30H32N2O6S
Molecular Weight548.66 g/mol
Exact Mass548.20
IUPAC Name2-[3-(4-methoxyoxan-4-yl)phenoxy]-1-[1-(4-methylsulfonylphenyl)-5-phenyl-3H-pyrazol-2-yl]ethanone
SMILESCOC1(c2cccc(OCC(=O)N3CC=C(c4ccccc4)N3c3ccc(S(C)(=O)=O)cc3)c2)CCOCC1
InChIInChI=1S/C30H32N2O6S/c1-36-30(16-19-37-20-17-30)24-9-6-10-26(21-24)38-22-29(33)31-18-15-28(23-7-4-3-5-8-23)32(31)25-11-13-27(14-12-25)39(2,34)35/h3-15,21H,16-20,22H2,1-2H3
InChIKeyHVDMCSUZXGTWLH-UHFFFAOYSA-N
XLogP4.43
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.66
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[3-(4-methoxyoxan-4-yl)phenoxy]-1-[1-(4-methylsulfonylphenyl)-5-phenyl-3H-pyrazol-2-yl]ethanone with MolForge

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Related Compounds

2-[3-(4-hydroxyoxan-4-yl)phenoxy]-1-[5-(4-methylsulfonylphenyl)-4-phenyl-1,3-oxazol-2-yl]ethanone
CID 22246230
4-methoxy-4-phenyloxane
CID 21049814
4-[2-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxymethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
CID 22246115
4-methoxy-1-(3-methoxyphenyl)sulfonyl-4-phenylpiperidine
CID 163316787
4-[2-[1-hydroxy-2-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
CID 22246157
4-[2-[2-[[3-(4-methoxyoxan-4-yl)phenyl]methylsulfanyl]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
CID 12986142
6-[3-(4-methoxyoxan-4-yl)phenyl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 19375717
2-[2-[[3-(4-methoxyoxan-4-yl)phenyl]methoxy]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
CID 22246253
4-[2-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
CID 22246338
1-(2-bromophenyl)-2-(3-methylsulfonylphenoxy)ethanone
CID 43612917
2-(3-methylsulfonylphenoxy)-1-thiomorpholin-4-ylethanone
CID 56797127
N-(4-chloro-2-phenylmethoxyphenyl)-N-[[3-(4-methoxyoxan-4-yl)phenyl]methyl]methanesulfonamide
CID 53322985

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyoxan-4-yl)phenoxy]-1-[1-(4-methylsulfonylphenyl)-5-phenyl-3H-pyrazol-2-yl]ethanone?
The IUPAC name of 2-[3-(4-methoxyoxan-4-yl)phenoxy]-1-[1-(4-methylsulfonylphenyl)-5-phenyl-3H-pyrazol-2-yl]ethanone (CID 22246093) is 2-[3-(4-methoxyoxan-4-yl)phenoxy]-1-[1-(4-methylsulfonylphenyl)-5-phenyl-3H-pyrazol-2-yl]ethanone.
What is the SMILES notation for 2-[3-(4-methoxyoxan-4-yl)phenoxy]-1-[1-(4-methylsulfonylphenyl)-5-phenyl-3H-pyrazol-2-yl]ethanone?
The canonical SMILES for 2-[3-(4-methoxyoxan-4-yl)phenoxy]-1-[1-(4-methylsulfonylphenyl)-5-phenyl-3H-pyrazol-2-yl]ethanone is COC1(c2cccc(OCC(=O)N3CC=C(c4ccccc4)N3c3ccc(S(C)(=O)=O)cc3)c2)CCOCC1.
What is the InChIKey of 2-[3-(4-methoxyoxan-4-yl)phenoxy]-1-[1-(4-methylsulfonylphenyl)-5-phenyl-3H-pyrazol-2-yl]ethanone?
The InChIKey is HVDMCSUZXGTWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O6S/c1-36-30(16-19-37-20-17-30)24-9-6-10-26(21-24)38-22-29(33)31-18-15-28(23-7-4-3-5-8-23)32(31)25-11-13-27(14-12-25)39(2,34)35/h3-15,21H,16-20,22H2,1-2H3.
What are the key properties of 2-[3-(4-methoxyoxan-4-yl)phenoxy]-1-[1-(4-methylsulfonylphenyl)-5-phenyl-3H-pyrazol-2-yl]ethanone?
2-[3-(4-methoxyoxan-4-yl)phenoxy]-1-[1-(4-methylsulfonylphenyl)-5-phenyl-3H-pyrazol-2-yl]ethanone has a molecular weight of 548.66 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyoxan-4-yl)phenoxy]-1-[1-(4-methylsulfonylphenyl)-5-phenyl-3H-pyrazol-2-yl]ethanone is sourced from PubChem (CID 22246093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).