tert-butyl N-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-N-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]carbamate

C30H36ClN5O7 — CID 139577017

About tert-butyl N-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-N-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]carbamate

tert-butyl N-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-N-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]carbamate (PubChem CID 139577017) has the molecular formula C30H36ClN5O7 and a molecular weight of 614.10 g/mol. Its IUPAC name is tert-butyl N-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-N-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-N-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]carbamate
• PubChem CID: 139577017
• Molecular Formula: C30H36ClN5O7
• Molecular Weight: 614.10 g/mol
• Exact Mass: 613.23
• IUPAC Name: tert-butyl N-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-N-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]carbamate
• SMILES: COc1ccc(COc2ccc(C(=O)N(C/C(=N/N)NN)C(=O)OC(C)(C)C)c(Cl)c2OCc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C30H36ClN5O7/c1-30(2,3)43-29(38)36(16-25(34-32)35-33)28(37)23-14-15-24(41-17-19-6-10-21(39-4)11-7-19)27(26(23)31)42-18-20-8-12-22(40-5)13-9-20/h6-15H,16-18,32-33H2,1-5H3,(H,34,35)
• InChIKey: SKHRIUYDASACHP-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 159.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.10
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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 N-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-N-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]carbamate?

The IUPAC name of tert-butyl N-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-N-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]carbamate (CID 139577017) is tert-butyl N-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-N-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-N-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-N-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]carbamate is COc1ccc(COc2ccc(C(=O)N(C/C(=N/N)NN)C(=O)OC(C)(C)C)c(Cl)c2OCc2ccc(OC)cc2)cc1.

What is the InChIKey of tert-butyl N-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-N-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]carbamate?

The InChIKey is SKHRIUYDASACHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN5O7/c1-30(2,3)43-29(38)36(16-25(34-32)35-33)28(37)23-14-15-24(41-17-19-6-10-21(39-4)11-7-19)27(26(23)31)42-18-20-8-12-22(40-5)13-9-20/h6-15H,16-18,32-33H2,1-5H3,(H,34,35).

What are the key properties of tert-butyl N-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-N-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]carbamate?

tert-butyl N-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-N-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]carbamate has a molecular weight of 614.10 g/mol, XLogP of 4.63, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-N-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]carbamate is sourced from PubChem (CID 139577017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).