4'-(4-methylsulfonylphenyl)-3'-(3,4,5-trimethoxyphenyl)spiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one

C27H25NO7S — CID 162664415

IUPAC4'-(4-methylsulfonylphenyl)-3'-(3,4,5-trimethoxyphenyl)spiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one
SMILESCOc1cc(C2=NOC3(Cc4ccccc4C3=O)C2c2ccc(S(C)(=O)=O)cc2)cc(OC)c1OC
InChIInChI=1S/C27H25NO7S/c1-32-21-13-18(14-22(33-2)25(21)34-3)24-23(16-9-11-19(12-10-16)36(4,30)31)27(35-28-24)15-17-7-5-6-8-20(17)26(27)29/h5-14,23H,15H2,1-4H3
InChIKeyHUQAZAVIOXCLDE-UHFFFAOYSA-N
MW507.56 g/mol
LogP3.81
Rot. Bonds6

About 4'-(4-methylsulfonylphenyl)-3'-(3,4,5-trimethoxyphenyl)spiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one

4'-(4-methylsulfonylphenyl)-3'-(3,4,5-trimethoxyphenyl)spiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one (PubChem CID 162664415) has the molecular formula C27H25NO7S and a molecular weight of 507.56 g/mol. Its IUPAC name is 4'-(4-methylsulfonylphenyl)-3'-(3,4,5-trimethoxyphenyl)spiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one.

Molecular Properties

Compound Name4'-(4-methylsulfonylphenyl)-3'-(3,4,5-trimethoxyphenyl)spiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one
PubChem CID162664415
Molecular FormulaC27H25NO7S
Molecular Weight507.56 g/mol
Exact Mass507.14
IUPAC Name4'-(4-methylsulfonylphenyl)-3'-(3,4,5-trimethoxyphenyl)spiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one
SMILESCOc1cc(C2=NOC3(Cc4ccccc4C3=O)C2c2ccc(S(C)(=O)=O)cc2)cc(OC)c1OC
InChIInChI=1S/C27H25NO7S/c1-32-21-13-18(14-22(33-2)25(21)34-3)24-23(16-9-11-19(12-10-16)36(4,30)31)27(35-28-24)15-17-7-5-6-8-20(17)26(27)29/h5-14,23H,15H2,1-4H3
InChIKeyHUQAZAVIOXCLDE-UHFFFAOYSA-N
XLogP3.81
TPSA100.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4'-(4-methylsulfonylphenyl)-3'-(3,4,5-trimethoxyphenyl)spiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one?
The IUPAC name of 4'-(4-methylsulfonylphenyl)-3'-(3,4,5-trimethoxyphenyl)spiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one (CID 162664415) is 4'-(4-methylsulfonylphenyl)-3'-(3,4,5-trimethoxyphenyl)spiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one.
What is the SMILES notation for 4'-(4-methylsulfonylphenyl)-3'-(3,4,5-trimethoxyphenyl)spiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one?
The canonical SMILES for 4'-(4-methylsulfonylphenyl)-3'-(3,4,5-trimethoxyphenyl)spiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one is COc1cc(C2=NOC3(Cc4ccccc4C3=O)C2c2ccc(S(C)(=O)=O)cc2)cc(OC)c1OC.
What is the InChIKey of 4'-(4-methylsulfonylphenyl)-3'-(3,4,5-trimethoxyphenyl)spiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one?
The InChIKey is HUQAZAVIOXCLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO7S/c1-32-21-13-18(14-22(33-2)25(21)34-3)24-23(16-9-11-19(12-10-16)36(4,30)31)27(35-28-24)15-17-7-5-6-8-20(17)26(27)29/h5-14,23H,15H2,1-4H3.
What are the key properties of 4'-(4-methylsulfonylphenyl)-3'-(3,4,5-trimethoxyphenyl)spiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one?
4'-(4-methylsulfonylphenyl)-3'-(3,4,5-trimethoxyphenyl)spiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one has a molecular weight of 507.56 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(4-methylsulfonylphenyl)-3'-(3,4,5-trimethoxyphenyl)spiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one is sourced from PubChem (CID 162664415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).