tert-butyl N-[3-[2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylprop-1-en-2-yl]carbamate

C35H33N3O5 — CID 175131636

About tert-butyl N-[3-[2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylprop-1-en-2-yl]carbamate

tert-butyl N-[3-[2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylprop-1-en-2-yl]carbamate (PubChem CID 175131636) has the molecular formula C35H33N3O5 and a molecular weight of 575.67 g/mol. Its IUPAC name is tert-butyl N-[3-[2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylprop-1-en-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylprop-1-en-2-yl]carbamate
• PubChem CID: 175131636
• Molecular Formula: C35H33N3O5
• Molecular Weight: 575.67 g/mol
• Exact Mass: 575.24
• IUPAC Name: tert-butyl N-[3-[2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylprop-1-en-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(Cn1ccnc1-c1occc(=O)c1OCc1ccccc1)=C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H33N3O5/c1-35(2,3)43-34(40)37-28(30(26-15-9-5-10-16-26)27-17-11-6-12-18-27)23-38-21-20-36-33(38)32-31(29(39)19-22-41-32)42-24-25-13-7-4-8-14-25/h4-22H,23-24H2,1-3H3,(H,37,40)
• InChIKey: LXDRLFKREYPLQM-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 95.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.67
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylprop-1-en-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-[2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylprop-1-en-2-yl]carbamate (CID 175131636) is tert-butyl N-[3-[2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylprop-1-en-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylprop-1-en-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-[2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylprop-1-en-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cn1ccnc1-c1occc(=O)c1OCc1ccccc1)=C(c1ccccc1)c1ccccc1.

What is the InChIKey of tert-butyl N-[3-[2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylprop-1-en-2-yl]carbamate?

The InChIKey is LXDRLFKREYPLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N3O5/c1-35(2,3)43-34(40)37-28(30(26-15-9-5-10-16-26)27-17-11-6-12-18-27)23-38-21-20-36-33(38)32-31(29(39)19-22-41-32)42-24-25-13-7-4-8-14-25/h4-22H,23-24H2,1-3H3,(H,37,40).

What are the key properties of tert-butyl N-[3-[2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylprop-1-en-2-yl]carbamate?

tert-butyl N-[3-[2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylprop-1-en-2-yl]carbamate has a molecular weight of 575.67 g/mol, XLogP of 7.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylprop-1-en-2-yl]carbamate is sourced from PubChem (CID 175131636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).