[(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate

C28H24N2O7 — CID 2477610

About [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate

[(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 2477610) has the molecular formula C28H24N2O7 and a molecular weight of 500.51 g/mol. Its IUPAC name is [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
• PubChem CID: 2477610
• Molecular Formula: C28H24N2O7
• Molecular Weight: 500.51 g/mol
• Exact Mass: 500.16
• IUPAC Name: [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
• SMILES: COc1cc2c(cc1NC(=O)[C@@H](C)OC(=O)/C=C/c1ccc(OCC#N)c(OC)c1)oc1ccccc12
• InChI: InChI=1S/C28H24N2O7/c1-17(36-27(31)11-9-18-8-10-23(35-13-12-29)26(14-18)34-3)28(32)30-21-16-24-20(15-25(21)33-2)19-6-4-5-7-22(19)37-24/h4-11,14-17H,13H2,1-3H3,(H,30,32)/b11-9+/t17-/m1/s1
• InChIKey: NQGYWEBHOZQEAP-QXLXQBSBSA-N
• XLogP: 5.09
• TPSA: 120.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.51
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?

The IUPAC name of [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate (CID 2477610) is [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate.

What is the SMILES notation for [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?

The canonical SMILES for [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate is COc1cc2c(cc1NC(=O)[C@@H](C)OC(=O)/C=C/c1ccc(OCC#N)c(OC)c1)oc1ccccc12.

What is the InChIKey of [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?

The InChIKey is NQGYWEBHOZQEAP-QXLXQBSBSA-N. The full InChI is InChI=1S/C28H24N2O7/c1-17(36-27(31)11-9-18-8-10-23(35-13-12-29)26(14-18)34-3)28(32)30-21-16-24-20(15-25(21)33-2)19-6-4-5-7-22(19)37-24/h4-11,14-17H,13H2,1-3H3,(H,30,32)/b11-9+/t17-/m1/s1.

What are the key properties of [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?

[(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 500.51 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 2477610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).