Dimethyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]butanedioate

C₁₉H₂₅NO₆ — CID 82581311

About Dimethyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]butanedioate

Dimethyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]butanedioate (PubChem CID 82581311) has the molecular formula C₁₉H₂₅NO₆ and a molecular weight of 363.41 g/mol. Its IUPAC name is dimethyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]butanedioate.

Molecular Properties

• Compound Name: Dimethyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]butanedioate
• PubChem CID: 82581311
• Molecular Formula: C₁₉H₂₅NO₆
• Molecular Weight: 363.41 g/mol
• Exact Mass: 363.17
• IUPAC Name: dimethyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]butanedioate
• SMILES: COC(=O)C/C(=C\c1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OC
• InChI: InChI=1S/C19H25NO6/c1-19(2,3)26-18(23)20-12-14-8-6-13(7-9-14)10-15(17(22)25-5)11-16(21)24-4/h6-10H,11-12H2,1-5H3,(H,20,23)/b15-10+
• InChIKey: QJZNCDHXQNYDHN-XNTDXEJSSA-N
• XLogP: 2.83
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.41
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Dimethyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]butanedioate?

The IUPAC name of Dimethyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]butanedioate (CID 82581311) is dimethyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]butanedioate.

What is the SMILES notation for Dimethyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]butanedioate?

The canonical SMILES for Dimethyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]butanedioate is COC(=O)C/C(=C\c1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OC.

What is the InChIKey of Dimethyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]butanedioate?

The InChIKey is QJZNCDHXQNYDHN-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H25NO6/c1-19(2,3)26-18(23)20-12-14-8-6-13(7-9-14)10-15(17(22)25-5)11-16(21)24-4/h6-10H,11-12H2,1-5H3,(H,20,23)/b15-10+.

What are the key properties of Dimethyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]butanedioate?

Dimethyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]butanedioate has a molecular weight of 363.41 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Dimethyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]butanedioate is sourced from PubChem (CID 82581311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 82581311 — identifiers, structure, computed properties (public domain)

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