Diethyl 2-(6-methoxynaphthalen-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]propanedioate

C₂₆H₃₅NO₇ — CID 67694991

About Diethyl 2-(6-methoxynaphthalen-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]propanedioate

Diethyl 2-(6-methoxynaphthalen-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]propanedioate (PubChem CID 67694991) has the molecular formula C₂₆H₃₅NO₇ and a molecular weight of 473.57 g/mol. Its IUPAC name is diethyl 2-(6-methoxynaphthalen-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]propanedioate.

Molecular Properties

• Compound Name: Diethyl 2-(6-methoxynaphthalen-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]propanedioate
• PubChem CID: 67694991
• Molecular Formula: C₂₆H₃₅NO₇
• Molecular Weight: 473.57 g/mol
• Exact Mass: 473.24
• IUPAC Name: diethyl 2-(6-methoxynaphthalen-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]propanedioate
• SMILES: CCOC(=O)C(CCCNC(=O)OC(C)(C)C)(C(=O)OCC)c1ccc2cc(OC)ccc2c1
• InChI: InChI=1S/C26H35NO7/c1-7-32-22(28)26(23(29)33-8-2,14-9-15-27-24(30)34-25(3,4)5)20-12-10-19-17-21(31-6)13-11-18(19)16-20/h10-13,16-17H,7-9,14-15H2,1-6H3,(H,27,30)
• InChIKey: QPNXREHBGLEUTC-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 100.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.57
LogP ≤ 5	4.52
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Diethyl 2-(6-methoxynaphthalen-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]propanedioate?

The IUPAC name of Diethyl 2-(6-methoxynaphthalen-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]propanedioate (CID 67694991) is diethyl 2-(6-methoxynaphthalen-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]propanedioate.

What is the SMILES notation for Diethyl 2-(6-methoxynaphthalen-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]propanedioate?

The canonical SMILES for Diethyl 2-(6-methoxynaphthalen-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]propanedioate is CCOC(=O)C(CCCNC(=O)OC(C)(C)C)(C(=O)OCC)c1ccc2cc(OC)ccc2c1.

What is the InChIKey of Diethyl 2-(6-methoxynaphthalen-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]propanedioate?

The InChIKey is QPNXREHBGLEUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO7/c1-7-32-22(28)26(23(29)33-8-2,14-9-15-27-24(30)34-25(3,4)5)20-12-10-19-17-21(31-6)13-11-18(19)16-20/h10-13,16-17H,7-9,14-15H2,1-6H3,(H,27,30).

What are the key properties of Diethyl 2-(6-methoxynaphthalen-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]propanedioate?

Diethyl 2-(6-methoxynaphthalen-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]propanedioate has a molecular weight of 473.57 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Diethyl 2-(6-methoxynaphthalen-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]propanedioate is sourced from PubChem (CID 67694991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 67694991 — identifiers, structure, computed properties (public domain)

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