tert-butyl N-[2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-ethenyl-2-oxobenzimidazol-1-yl]ethyl]carbamate

C35H36N4O5 — CID 163258877

About tert-butyl N-[2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-ethenyl-2-oxobenzimidazol-1-yl]ethyl]carbamate

tert-butyl N-[2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-ethenyl-2-oxobenzimidazol-1-yl]ethyl]carbamate (PubChem CID 163258877) has the molecular formula C35H36N4O5 and a molecular weight of 592.70 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-ethenyl-2-oxobenzimidazol-1-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-ethenyl-2-oxobenzimidazol-1-yl]ethyl]carbamate
• PubChem CID: 163258877
• Molecular Formula: C35H36N4O5
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.27
• IUPAC Name: tert-butyl N-[2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-ethenyl-2-oxobenzimidazol-1-yl]ethyl]carbamate
• SMILES: C=Cc1cccc2c1n(CCNC(=O)OC(C)(C)C)c(=O)n2-c1ccc(OCc2ccccc2)nc1OCc1ccccc1
• InChI: InChI=1S/C35H36N4O5/c1-5-27-17-12-18-28-31(27)38(22-21-36-33(40)44-35(2,3)4)34(41)39(28)29-19-20-30(42-23-25-13-8-6-9-14-25)37-32(29)43-24-26-15-10-7-11-16-26/h5-20H,1,21-24H2,2-4H3,(H,36,40)
• InChIKey: LCHFJWKANPWLPD-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 96.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.70
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-ethenyl-2-oxobenzimidazol-1-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-ethenyl-2-oxobenzimidazol-1-yl]ethyl]carbamate (CID 163258877) is tert-butyl N-[2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-ethenyl-2-oxobenzimidazol-1-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-ethenyl-2-oxobenzimidazol-1-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-ethenyl-2-oxobenzimidazol-1-yl]ethyl]carbamate is C=Cc1cccc2c1n(CCNC(=O)OC(C)(C)C)c(=O)n2-c1ccc(OCc2ccccc2)nc1OCc1ccccc1.

What is the InChIKey of tert-butyl N-[2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-ethenyl-2-oxobenzimidazol-1-yl]ethyl]carbamate?

The InChIKey is LCHFJWKANPWLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N4O5/c1-5-27-17-12-18-28-31(27)38(22-21-36-33(40)44-35(2,3)4)34(41)39(28)29-19-20-30(42-23-25-13-8-6-9-14-25)37-32(29)43-24-26-15-10-7-11-16-26/h5-20H,1,21-24H2,2-4H3,(H,36,40).

What are the key properties of tert-butyl N-[2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-ethenyl-2-oxobenzimidazol-1-yl]ethyl]carbamate?

tert-butyl N-[2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-ethenyl-2-oxobenzimidazol-1-yl]ethyl]carbamate has a molecular weight of 592.70 g/mol, XLogP of 6.51, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-ethenyl-2-oxobenzimidazol-1-yl]ethyl]carbamate is sourced from PubChem (CID 163258877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).