[5-[(E)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]-1,2-oxazol-3-yl] hydrogen carbonate

C21H25NO4 — CID 70460025

IUPAC[5-[(E)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]-1,2-oxazol-3-yl] hydrogen carbonate
SMILESC/C(=C\c1cc(OC(=O)O)no1)c1ccc2c(c1)C(C)(C)C(C)C2(C)C
InChIInChI=1S/C21H25NO4/c1-12(9-15-11-18(22-26-15)25-19(23)24)14-7-8-16-17(10-14)21(5,6)13(2)20(16,3)4/h7-11,13H,1-6H3,(H,23,24)/b12-9+
InChIKeyPCHRKBKSCPSQSJ-FMIVXFBMSA-N
MW355.43 g/mol
LogP5.50
Rot. Bonds3

About [5-[(E)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]-1,2-oxazol-3-yl] hydrogen carbonate

[5-[(E)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]-1,2-oxazol-3-yl] hydrogen carbonate (PubChem CID 70460025) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is [5-[(E)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]-1,2-oxazol-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-[(E)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]-1,2-oxazol-3-yl] hydrogen carbonate
PubChem CID70460025
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name[5-[(E)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]-1,2-oxazol-3-yl] hydrogen carbonate
SMILESC/C(=C\c1cc(OC(=O)O)no1)c1ccc2c(c1)C(C)(C)C(C)C2(C)C
InChIInChI=1S/C21H25NO4/c1-12(9-15-11-18(22-26-15)25-19(23)24)14-7-8-16-17(10-14)21(5,6)13(2)20(16,3)4/h7-11,13H,1-6H3,(H,23,24)/b12-9+
InChIKeyPCHRKBKSCPSQSJ-FMIVXFBMSA-N
XLogP5.50
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.43
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [5-[(E)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]-1,2-oxazol-3-yl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]-1,2-oxazol-3-yl] hydrogen carbonate?
The IUPAC name of [5-[(E)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]-1,2-oxazol-3-yl] hydrogen carbonate (CID 70460025) is [5-[(E)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]-1,2-oxazol-3-yl] hydrogen carbonate.
What is the SMILES notation for [5-[(E)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]-1,2-oxazol-3-yl] hydrogen carbonate?
The canonical SMILES for [5-[(E)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]-1,2-oxazol-3-yl] hydrogen carbonate is C/C(=C\c1cc(OC(=O)O)no1)c1ccc2c(c1)C(C)(C)C(C)C2(C)C.
What is the InChIKey of [5-[(E)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]-1,2-oxazol-3-yl] hydrogen carbonate?
The InChIKey is PCHRKBKSCPSQSJ-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H25NO4/c1-12(9-15-11-18(22-26-15)25-19(23)24)14-7-8-16-17(10-14)21(5,6)13(2)20(16,3)4/h7-11,13H,1-6H3,(H,23,24)/b12-9+.
What are the key properties of [5-[(E)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]-1,2-oxazol-3-yl] hydrogen carbonate?
[5-[(E)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]-1,2-oxazol-3-yl] hydrogen carbonate has a molecular weight of 355.43 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]-1,2-oxazol-3-yl] hydrogen carbonate is sourced from PubChem (CID 70460025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).