tert-butyl 4-[1-[2-[4-[(Z)-C,N-bis(phenylmethoxy)carbonimidoyl]phenyl]acetyl]cyclohexyl]benzoate

C40H43NO5 — CID 58611877

About tert-butyl 4-[1-[2-[4-[(Z)-C,N-bis(phenylmethoxy)carbonimidoyl]phenyl]acetyl]cyclohexyl]benzoate

tert-butyl 4-[1-[2-[4-[(Z)-C,N-bis(phenylmethoxy)carbonimidoyl]phenyl]acetyl]cyclohexyl]benzoate (PubChem CID 58611877) has the molecular formula C40H43NO5 and a molecular weight of 617.79 g/mol. Its IUPAC name is tert-butyl 4-[1-[2-[4-[(Z)-C,N-bis(phenylmethoxy)carbonimidoyl]phenyl]acetyl]cyclohexyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[2-[4-[(Z)-C,N-bis(phenylmethoxy)carbonimidoyl]phenyl]acetyl]cyclohexyl]benzoate
• PubChem CID: 58611877
• Molecular Formula: C40H43NO5
• Molecular Weight: 617.79 g/mol
• Exact Mass: 617.31
• IUPAC Name: tert-butyl 4-[1-[2-[4-[(Z)-C,N-bis(phenylmethoxy)carbonimidoyl]phenyl]acetyl]cyclohexyl]benzoate
• SMILES: CC(C)(C)OC(=O)c1ccc(C2(C(=O)Cc3ccc(/C(=N/OCc4ccccc4)OCc4ccccc4)cc3)CCCCC2)cc1
• InChI: InChI=1S/C40H43NO5/c1-39(2,3)46-38(43)34-21-23-35(24-22-34)40(25-11-6-12-26-40)36(42)27-30-17-19-33(20-18-30)37(44-28-31-13-7-4-8-14-31)41-45-29-32-15-9-5-10-16-32/h4-5,7-10,13-24H,6,11-12,25-29H2,1-3H3/b41-37-
• InChIKey: VJWXUAIAELVHBJ-PEBWWBBQSA-N
• XLogP: 8.75
• TPSA: 74.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.79
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[2-[4-[(Z)-C,N-bis(phenylmethoxy)carbonimidoyl]phenyl]acetyl]cyclohexyl]benzoate?

The IUPAC name of tert-butyl 4-[1-[2-[4-[(Z)-C,N-bis(phenylmethoxy)carbonimidoyl]phenyl]acetyl]cyclohexyl]benzoate (CID 58611877) is tert-butyl 4-[1-[2-[4-[(Z)-C,N-bis(phenylmethoxy)carbonimidoyl]phenyl]acetyl]cyclohexyl]benzoate.

What is the SMILES notation for tert-butyl 4-[1-[2-[4-[(Z)-C,N-bis(phenylmethoxy)carbonimidoyl]phenyl]acetyl]cyclohexyl]benzoate?

The canonical SMILES for tert-butyl 4-[1-[2-[4-[(Z)-C,N-bis(phenylmethoxy)carbonimidoyl]phenyl]acetyl]cyclohexyl]benzoate is CC(C)(C)OC(=O)c1ccc(C2(C(=O)Cc3ccc(/C(=N/OCc4ccccc4)OCc4ccccc4)cc3)CCCCC2)cc1.

What is the InChIKey of tert-butyl 4-[1-[2-[4-[(Z)-C,N-bis(phenylmethoxy)carbonimidoyl]phenyl]acetyl]cyclohexyl]benzoate?

The InChIKey is VJWXUAIAELVHBJ-PEBWWBBQSA-N. The full InChI is InChI=1S/C40H43NO5/c1-39(2,3)46-38(43)34-21-23-35(24-22-34)40(25-11-6-12-26-40)36(42)27-30-17-19-33(20-18-30)37(44-28-31-13-7-4-8-14-31)41-45-29-32-15-9-5-10-16-32/h4-5,7-10,13-24H,6,11-12,25-29H2,1-3H3/b41-37-.

What are the key properties of tert-butyl 4-[1-[2-[4-[(Z)-C,N-bis(phenylmethoxy)carbonimidoyl]phenyl]acetyl]cyclohexyl]benzoate?

tert-butyl 4-[1-[2-[4-[(Z)-C,N-bis(phenylmethoxy)carbonimidoyl]phenyl]acetyl]cyclohexyl]benzoate has a molecular weight of 617.79 g/mol, XLogP of 8.75, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[2-[4-[(Z)-C,N-bis(phenylmethoxy)carbonimidoyl]phenyl]acetyl]cyclohexyl]benzoate is sourced from PubChem (CID 58611877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).