[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoate

C34H40N4O9 — CID 142432157

About [4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoate

[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoate (PubChem CID 142432157) has the molecular formula C34H40N4O9 and a molecular weight of 648.71 g/mol. Its IUPAC name is [4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoate.

Molecular Properties

• Compound Name: [4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoate
• PubChem CID: 142432157
• Molecular Formula: C34H40N4O9
• Molecular Weight: 648.71 g/mol
• Exact Mass: 648.28
• IUPAC Name: [4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoate
• SMILES: CC(C)(C)OC(=O)NC(=Nc1ccc(OC(=O)c2ccc(OCCNC(=O)OCc3ccccc3)cc2)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C34H40N4O9/c1-33(2,3)46-31(41)37-29(38-32(42)47-34(4,5)6)36-25-14-18-27(19-15-25)45-28(39)24-12-16-26(17-13-24)43-21-20-35-30(40)44-22-23-10-8-7-9-11-23/h7-19H,20-22H2,1-6H3,(H,35,40)(H2,36,37,38,41,42)
• InChIKey: OPAXXKMJLOUXAU-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 162.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.71
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoate?

The IUPAC name of [4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoate (CID 142432157) is [4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoate.

What is the SMILES notation for [4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoate?

The canonical SMILES for [4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoate is CC(C)(C)OC(=O)NC(=Nc1ccc(OC(=O)c2ccc(OCCNC(=O)OCc3ccccc3)cc2)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of [4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoate?

The InChIKey is OPAXXKMJLOUXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O9/c1-33(2,3)46-31(41)37-29(38-32(42)47-34(4,5)6)36-25-14-18-27(19-15-25)45-28(39)24-12-16-26(17-13-24)43-21-20-35-30(40)44-22-23-10-8-7-9-11-23/h7-19H,20-22H2,1-6H3,(H,35,40)(H2,36,37,38,41,42).

What are the key properties of [4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoate?

[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoate has a molecular weight of 648.71 g/mol, XLogP of 6.25, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoate is sourced from PubChem (CID 142432157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).