3,5-dimethyl-4-(3-phenylmethoxy-2,3-dihydro-1H-inden-5-yl)-1,2-oxazole

C21H21NO2 — CID 90667398

IUPAC3,5-dimethyl-4-(3-phenylmethoxy-2,3-dihydro-1H-inden-5-yl)-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc2c(c1)C(OCc1ccccc1)CC2
InChIInChI=1S/C21H21NO2/c1-14-21(15(2)24-22-14)18-9-8-17-10-11-20(19(17)12-18)23-13-16-6-4-3-5-7-16/h3-9,12,20H,10-11,13H2,1-2H3
InChIKeyDZUWZSMMECMAAC-UHFFFAOYSA-N
MW319.40 g/mol
LogP5.16
Rot. Bonds4

About 3,5-dimethyl-4-(3-phenylmethoxy-2,3-dihydro-1H-inden-5-yl)-1,2-oxazole

3,5-dimethyl-4-(3-phenylmethoxy-2,3-dihydro-1H-inden-5-yl)-1,2-oxazole (PubChem CID 90667398) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 3,5-dimethyl-4-(3-phenylmethoxy-2,3-dihydro-1H-inden-5-yl)-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-(3-phenylmethoxy-2,3-dihydro-1H-inden-5-yl)-1,2-oxazole
PubChem CID90667398
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name3,5-dimethyl-4-(3-phenylmethoxy-2,3-dihydro-1H-inden-5-yl)-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc2c(c1)C(OCc1ccccc1)CC2
InChIInChI=1S/C21H21NO2/c1-14-21(15(2)24-22-14)18-9-8-17-10-11-20(19(17)12-18)23-13-16-6-4-3-5-7-16/h3-9,12,20H,10-11,13H2,1-2H3
InChIKeyDZUWZSMMECMAAC-UHFFFAOYSA-N
XLogP5.16
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.40
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(3-phenylmethoxy-2,3-dihydro-1H-inden-5-yl)-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-(3-phenylmethoxy-2,3-dihydro-1H-inden-5-yl)-1,2-oxazole (CID 90667398) is 3,5-dimethyl-4-(3-phenylmethoxy-2,3-dihydro-1H-inden-5-yl)-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-(3-phenylmethoxy-2,3-dihydro-1H-inden-5-yl)-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-(3-phenylmethoxy-2,3-dihydro-1H-inden-5-yl)-1,2-oxazole is Cc1noc(C)c1-c1ccc2c(c1)C(OCc1ccccc1)CC2.
What is the InChIKey of 3,5-dimethyl-4-(3-phenylmethoxy-2,3-dihydro-1H-inden-5-yl)-1,2-oxazole?
The InChIKey is DZUWZSMMECMAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c1-14-21(15(2)24-22-14)18-9-8-17-10-11-20(19(17)12-18)23-13-16-6-4-3-5-7-16/h3-9,12,20H,10-11,13H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-(3-phenylmethoxy-2,3-dihydro-1H-inden-5-yl)-1,2-oxazole?
3,5-dimethyl-4-(3-phenylmethoxy-2,3-dihydro-1H-inden-5-yl)-1,2-oxazole has a molecular weight of 319.40 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(3-phenylmethoxy-2,3-dihydro-1H-inden-5-yl)-1,2-oxazole is sourced from PubChem (CID 90667398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).