diethyl 2-[3-[4-(3,5-dichlorophenoxy)phenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate

C27H33Cl2NO7 — CID 23078162

About diethyl 2-[3-[4-(3,5-dichlorophenoxy)phenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate

diethyl 2-[3-[4-(3,5-dichlorophenoxy)phenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate (PubChem CID 23078162) has the molecular formula C27H33Cl2NO7 and a molecular weight of 554.47 g/mol. Its IUPAC name is diethyl 2-[3-[4-(3,5-dichlorophenoxy)phenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[3-[4-(3,5-dichlorophenoxy)phenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
• PubChem CID: 23078162
• Molecular Formula: C27H33Cl2NO7
• Molecular Weight: 554.47 g/mol
• Exact Mass: 553.16
• IUPAC Name: diethyl 2-[3-[4-(3,5-dichlorophenoxy)phenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
• SMILES: CCOC(=O)C(CCCc1ccc(Oc2cc(Cl)cc(Cl)c2)cc1)(NC(=O)OC(C)(C)C)C(=O)OCC
• InChI: InChI=1S/C27H33Cl2NO7/c1-6-34-23(31)27(24(32)35-7-2,30-25(33)37-26(3,4)5)14-8-9-18-10-12-21(13-11-18)36-22-16-19(28)15-20(29)17-22/h10-13,15-17H,6-9,14H2,1-5H3,(H,30,33)
• InChIKey: GPYKZCJUWGZIPQ-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 100.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.47
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[3-[4-(3,5-dichlorophenoxy)phenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?

The IUPAC name of diethyl 2-[3-[4-(3,5-dichlorophenoxy)phenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate (CID 23078162) is diethyl 2-[3-[4-(3,5-dichlorophenoxy)phenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate.

What is the SMILES notation for diethyl 2-[3-[4-(3,5-dichlorophenoxy)phenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?

The canonical SMILES for diethyl 2-[3-[4-(3,5-dichlorophenoxy)phenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate is CCOC(=O)C(CCCc1ccc(Oc2cc(Cl)cc(Cl)c2)cc1)(NC(=O)OC(C)(C)C)C(=O)OCC.

What is the InChIKey of diethyl 2-[3-[4-(3,5-dichlorophenoxy)phenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?

The InChIKey is GPYKZCJUWGZIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2NO7/c1-6-34-23(31)27(24(32)35-7-2,30-25(33)37-26(3,4)5)14-8-9-18-10-12-21(13-11-18)36-22-16-19(28)15-20(29)17-22/h10-13,15-17H,6-9,14H2,1-5H3,(H,30,33).

What are the key properties of diethyl 2-[3-[4-(3,5-dichlorophenoxy)phenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?

diethyl 2-[3-[4-(3,5-dichlorophenoxy)phenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate has a molecular weight of 554.47 g/mol, XLogP of 6.50, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[3-[4-(3,5-dichlorophenoxy)phenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate is sourced from PubChem (CID 23078162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).