tert-butyl N-[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-methyliminoacetyl]-N-propylcarbamate

C33H39ClN2O7 — CID 157141761

About tert-butyl N-[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-methyliminoacetyl]-N-propylcarbamate

tert-butyl N-[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-methyliminoacetyl]-N-propylcarbamate (PubChem CID 157141761) has the molecular formula C33H39ClN2O7 and a molecular weight of 611.14 g/mol. Its IUPAC name is tert-butyl N-[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-methyliminoacetyl]-N-propylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-methyliminoacetyl]-N-propylcarbamate
• PubChem CID: 157141761
• Molecular Formula: C33H39ClN2O7
• Molecular Weight: 611.14 g/mol
• Exact Mass: 610.24
• IUPAC Name: tert-butyl N-[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-methyliminoacetyl]-N-propylcarbamate
• SMILES: CCCN(C(=O)OC(C)(C)C)C(=O)/C(=N\C)c1ccc(OCc2ccc(OC)cc2)c(OCc2ccc(OC)cc2)c1Cl
• InChI: InChI=1S/C33H39ClN2O7/c1-8-19-36(32(38)43-33(2,3)4)31(37)29(35-5)26-17-18-27(41-20-22-9-13-24(39-6)14-10-22)30(28(26)34)42-21-23-11-15-25(40-7)16-12-23/h9-18H,8,19-21H2,1-7H3/b35-29-
• InChIKey: QOWTYYCAZKJTET-MJPNWULPSA-N
• XLogP: 7.11
• TPSA: 95.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.14
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-methyliminoacetyl]-N-propylcarbamate?

The IUPAC name of tert-butyl N-[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-methyliminoacetyl]-N-propylcarbamate (CID 157141761) is tert-butyl N-[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-methyliminoacetyl]-N-propylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-methyliminoacetyl]-N-propylcarbamate?

The canonical SMILES for tert-butyl N-[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-methyliminoacetyl]-N-propylcarbamate is CCCN(C(=O)OC(C)(C)C)C(=O)/C(=N\C)c1ccc(OCc2ccc(OC)cc2)c(OCc2ccc(OC)cc2)c1Cl.

What is the InChIKey of tert-butyl N-[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-methyliminoacetyl]-N-propylcarbamate?

The InChIKey is QOWTYYCAZKJTET-MJPNWULPSA-N. The full InChI is InChI=1S/C33H39ClN2O7/c1-8-19-36(32(38)43-33(2,3)4)31(37)29(35-5)26-17-18-27(41-20-22-9-13-24(39-6)14-10-22)30(28(26)34)42-21-23-11-15-25(40-7)16-12-23/h9-18H,8,19-21H2,1-7H3/b35-29-.

What are the key properties of tert-butyl N-[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-methyliminoacetyl]-N-propylcarbamate?

tert-butyl N-[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-methyliminoacetyl]-N-propylcarbamate has a molecular weight of 611.14 g/mol, XLogP of 7.11, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-methyliminoacetyl]-N-propylcarbamate is sourced from PubChem (CID 157141761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).