5-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-methylphenyl]-7-methyl-2,3-dihydroinden-1-one

C22H23NO2 — CID 54022212

IUPAC5-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-methylphenyl]-7-methyl-2,3-dihydroinden-1-one
SMILESCc1ccc(C2=NC(C)(C)CO2)c(-c2cc(C)c3c(c2)CCC3=O)c1
InChIInChI=1S/C22H23NO2/c1-13-5-7-17(21-23-22(3,4)12-25-21)18(9-13)16-10-14(2)20-15(11-16)6-8-19(20)24/h5,7,9-11H,6,8,12H2,1-4H3
InChIKeyKZSMENQPPWIVPI-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.65
Rot. Bonds2

About 5-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-methylphenyl]-7-methyl-2,3-dihydroinden-1-one

5-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-methylphenyl]-7-methyl-2,3-dihydroinden-1-one (PubChem CID 54022212) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 5-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-methylphenyl]-7-methyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-methylphenyl]-7-methyl-2,3-dihydroinden-1-one
PubChem CID54022212
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Name5-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-methylphenyl]-7-methyl-2,3-dihydroinden-1-one
SMILESCc1ccc(C2=NC(C)(C)CO2)c(-c2cc(C)c3c(c2)CCC3=O)c1
InChIInChI=1S/C22H23NO2/c1-13-5-7-17(21-23-22(3,4)12-25-21)18(9-13)16-10-14(2)20-15(11-16)6-8-19(20)24/h5,7,9-11H,6,8,12H2,1-4H3
InChIKeyKZSMENQPPWIVPI-UHFFFAOYSA-N
XLogP4.65
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-methylphenyl]-7-methyl-2,3-dihydroinden-1-one?
The IUPAC name of 5-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-methylphenyl]-7-methyl-2,3-dihydroinden-1-one (CID 54022212) is 5-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-methylphenyl]-7-methyl-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-methylphenyl]-7-methyl-2,3-dihydroinden-1-one?
The canonical SMILES for 5-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-methylphenyl]-7-methyl-2,3-dihydroinden-1-one is Cc1ccc(C2=NC(C)(C)CO2)c(-c2cc(C)c3c(c2)CCC3=O)c1.
What is the InChIKey of 5-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-methylphenyl]-7-methyl-2,3-dihydroinden-1-one?
The InChIKey is KZSMENQPPWIVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2/c1-13-5-7-17(21-23-22(3,4)12-25-21)18(9-13)16-10-14(2)20-15(11-16)6-8-19(20)24/h5,7,9-11H,6,8,12H2,1-4H3.
What are the key properties of 5-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-methylphenyl]-7-methyl-2,3-dihydroinden-1-one?
5-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-methylphenyl]-7-methyl-2,3-dihydroinden-1-one has a molecular weight of 333.43 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-methylphenyl]-7-methyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 54022212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).