[2-chloro-4-(2-oxo-2-phenylmethoxyethyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate

C33H36ClN3O8 — CID 136611459

About [2-chloro-4-(2-oxo-2-phenylmethoxyethyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate

[2-chloro-4-(2-oxo-2-phenylmethoxyethyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate (PubChem CID 136611459) has the molecular formula C33H36ClN3O8 and a molecular weight of 638.12 g/mol. Its IUPAC name is [2-chloro-4-(2-oxo-2-phenylmethoxyethyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate.

Molecular Properties

• Compound Name: [2-chloro-4-(2-oxo-2-phenylmethoxyethyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
• PubChem CID: 136611459
• Molecular Formula: C33H36ClN3O8
• Molecular Weight: 638.12 g/mol
• Exact Mass: 637.22
• IUPAC Name: [2-chloro-4-(2-oxo-2-phenylmethoxyethyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
• SMILES: CC(C)(C)OC(=O)NC(=Nc1ccc(C(=O)Oc2ccc(CC(=O)OCc3ccccc3)cc2Cl)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C33H36ClN3O8/c1-32(2,3)44-30(40)36-29(37-31(41)45-33(4,5)6)35-24-15-13-23(14-16-24)28(39)43-26-17-12-22(18-25(26)34)19-27(38)42-20-21-10-8-7-9-11-21/h7-18H,19-20H2,1-6H3,(H2,35,36,37,40,41)
• InChIKey: YFXXLNPLKXGIAB-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 141.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.12
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 [2-chloro-4-(2-oxo-2-phenylmethoxyethyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?

The IUPAC name of [2-chloro-4-(2-oxo-2-phenylmethoxyethyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate (CID 136611459) is [2-chloro-4-(2-oxo-2-phenylmethoxyethyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate.

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

The canonical SMILES for [2-chloro-4-(2-oxo-2-phenylmethoxyethyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate is CC(C)(C)OC(=O)NC(=Nc1ccc(C(=O)Oc2ccc(CC(=O)OCc3ccccc3)cc2Cl)cc1)NC(=O)OC(C)(C)C.

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

The InChIKey is YFXXLNPLKXGIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN3O8/c1-32(2,3)44-30(40)36-29(37-31(41)45-33(4,5)6)35-24-15-13-23(14-16-24)28(39)43-26-17-12-22(18-25(26)34)19-27(38)42-20-21-10-8-7-9-11-21/h7-18H,19-20H2,1-6H3,(H2,35,36,37,40,41).

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

[2-chloro-4-(2-oxo-2-phenylmethoxyethyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate has a molecular weight of 638.12 g/mol, XLogP of 6.88, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-(2-oxo-2-phenylmethoxyethyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate is sourced from PubChem (CID 136611459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).