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

C21H26N2O3 — CID 70459719

IUPAC[5-[(E)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]-1,2-oxazol-3-yl] carbamate
SMILESC/C(=C\c1cc(OC(N)=O)no1)c1ccc2c(c1)C(C)(C)C(C)C2(C)C
InChIInChI=1S/C21H26N2O3/c1-12(9-15-11-18(23-26-15)25-19(22)24)14-7-8-16-17(10-14)21(5,6)13(2)20(16,3)4/h7-11,13H,1-6H3,(H2,22,24)/b12-9+
InChIKeyDNWGFPXOPDEZRH-FMIVXFBMSA-N
MW354.45 g/mol
LogP4.90
Rot. Bonds3

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

[5-[(E)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]-1,2-oxazol-3-yl] carbamate (PubChem CID 70459719) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 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] carbamate.

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] carbamate
PubChem CID70459719
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name[5-[(E)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]-1,2-oxazol-3-yl] carbamate
SMILESC/C(=C\c1cc(OC(N)=O)no1)c1ccc2c(c1)C(C)(C)C(C)C2(C)C
InChIInChI=1S/C21H26N2O3/c1-12(9-15-11-18(23-26-15)25-19(22)24)14-7-8-16-17(10-14)21(5,6)13(2)20(16,3)4/h7-11,13H,1-6H3,(H2,22,24)/b12-9+
InChIKeyDNWGFPXOPDEZRH-FMIVXFBMSA-N
XLogP4.90
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl [5-[(E)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]-1,2-oxazol-3-yl] carbonate
CID 70459470
[5-[(E)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]-1,2-oxazol-3-yl] N-(2,3-dihydroxypropyl)carbamate
CID 70459768
[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

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] carbamate?
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] carbamate (CID 70459719) is [5-[(E)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]-1,2-oxazol-3-yl] carbamate.
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] carbamate?
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] carbamate is C/C(=C\c1cc(OC(N)=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] carbamate?
The InChIKey is DNWGFPXOPDEZRH-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-12(9-15-11-18(23-26-15)25-19(22)24)14-7-8-16-17(10-14)21(5,6)13(2)20(16,3)4/h7-11,13H,1-6H3,(H2,22,24)/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] carbamate?
[5-[(E)-2-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-1-enyl]-1,2-oxazol-3-yl] carbamate has a molecular weight of 354.45 g/mol, XLogP of 4.90, 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] carbamate is sourced from PubChem (CID 70459719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).