[4-[3-[(4-tert-butylphenyl)methylamino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate

C38H47ClN4O7 — CID 136933684

About [4-[3-[(4-tert-butylphenyl)methylamino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate

[4-[3-[(4-tert-butylphenyl)methylamino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate (PubChem CID 136933684) has the molecular formula C38H47ClN4O7 and a molecular weight of 707.27 g/mol. Its IUPAC name is [4-[3-[(4-tert-butylphenyl)methylamino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate.

Molecular Properties

• Compound Name: [4-[3-[(4-tert-butylphenyl)methylamino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
• PubChem CID: 136933684
• Molecular Formula: C38H47ClN4O7
• Molecular Weight: 707.27 g/mol
• Exact Mass: 706.31
• IUPAC Name: [4-[3-[(4-tert-butylphenyl)methylamino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
• SMILES: CC(C)(C)OC(=O)NC(=Nc1ccc(C(=O)Oc2ccc(CCC(=O)NCc3ccc(C(C)(C)C)cc3)c(Cl)c2)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C38H47ClN4O7/c1-36(2,3)27-16-10-24(11-17-27)23-40-31(44)21-15-25-14-20-29(22-30(25)39)48-32(45)26-12-18-28(19-13-26)41-33(42-34(46)49-37(4,5)6)43-35(47)50-38(7,8)9/h10-14,16-20,22H,15,21,23H2,1-9H3,(H,40,44)(H2,41,42,43,46,47)
• InChIKey: YRADBPHWLHCCBK-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 144.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.27
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-[3-[(4-tert-butylphenyl)methylamino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?

The IUPAC name of [4-[3-[(4-tert-butylphenyl)methylamino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate (CID 136933684) is [4-[3-[(4-tert-butylphenyl)methylamino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate.

What is the SMILES notation for [4-[3-[(4-tert-butylphenyl)methylamino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?

The canonical SMILES for [4-[3-[(4-tert-butylphenyl)methylamino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate is CC(C)(C)OC(=O)NC(=Nc1ccc(C(=O)Oc2ccc(CCC(=O)NCc3ccc(C(C)(C)C)cc3)c(Cl)c2)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of [4-[3-[(4-tert-butylphenyl)methylamino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?

The InChIKey is YRADBPHWLHCCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47ClN4O7/c1-36(2,3)27-16-10-24(11-17-27)23-40-31(44)21-15-25-14-20-29(22-30(25)39)48-32(45)26-12-18-28(19-13-26)41-33(42-34(46)49-37(4,5)6)43-35(47)50-38(7,8)9/h10-14,16-20,22H,15,21,23H2,1-9H3,(H,40,44)(H2,41,42,43,46,47).

What are the key properties of [4-[3-[(4-tert-butylphenyl)methylamino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?

[4-[3-[(4-tert-butylphenyl)methylamino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate has a molecular weight of 707.27 g/mol, XLogP of 8.14, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[(4-tert-butylphenyl)methylamino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate is sourced from PubChem (CID 136933684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).