1-[4-[(E)-1-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]prop-1-enyl]-3-(methylideneamino)phenyl]propan-1-ol

C27H28ClN3O3 — CID 166789422

About 1-[4-[(E)-1-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]prop-1-enyl]-3-(methylideneamino)phenyl]propan-1-ol

1-[4-[(E)-1-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]prop-1-enyl]-3-(methylideneamino)phenyl]propan-1-ol (PubChem CID 166789422) has the molecular formula C27H28ClN3O3 and a molecular weight of 477.99 g/mol. Its IUPAC name is 1-[4-[(E)-1-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]prop-1-enyl]-3-(methylideneamino)phenyl]propan-1-ol.

Molecular Properties

• Compound Name: 1-[4-[(E)-1-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]prop-1-enyl]-3-(methylideneamino)phenyl]propan-1-ol
• PubChem CID: 166789422
• Molecular Formula: C27H28ClN3O3
• Molecular Weight: 477.99 g/mol
• Exact Mass: 477.18
• IUPAC Name: 1-[4-[(E)-1-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]prop-1-enyl]-3-(methylideneamino)phenyl]propan-1-ol
• SMILES: C=Nc1cc(C(O)CC)ccc1/C(=C\C)c1cc(Cl)cc2c1OC(c1onc3c1CNCC3)C2
• InChI: InChI=1S/C27H28ClN3O3/c1-4-18(19-7-6-15(24(32)5-2)11-23(19)29-3)20-13-17(28)10-16-12-25(33-26(16)20)27-21-14-30-9-8-22(21)31-34-27/h4,6-7,10-11,13,24-25,30,32H,3,5,8-9,12,14H2,1-2H3/b18-4+
• InChIKey: DWVGLNYUFZIGQB-JJPRUIFNSA-N
• XLogP: 5.88
• TPSA: 79.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.99
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-1-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]prop-1-enyl]-3-(methylideneamino)phenyl]propan-1-ol?

The IUPAC name of 1-[4-[(E)-1-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]prop-1-enyl]-3-(methylideneamino)phenyl]propan-1-ol (CID 166789422) is 1-[4-[(E)-1-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]prop-1-enyl]-3-(methylideneamino)phenyl]propan-1-ol.

What is the SMILES notation for 1-[4-[(E)-1-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]prop-1-enyl]-3-(methylideneamino)phenyl]propan-1-ol?

The canonical SMILES for 1-[4-[(E)-1-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]prop-1-enyl]-3-(methylideneamino)phenyl]propan-1-ol is C=Nc1cc(C(O)CC)ccc1/C(=C\C)c1cc(Cl)cc2c1OC(c1onc3c1CNCC3)C2.

What is the InChIKey of 1-[4-[(E)-1-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]prop-1-enyl]-3-(methylideneamino)phenyl]propan-1-ol?

The InChIKey is DWVGLNYUFZIGQB-JJPRUIFNSA-N. The full InChI is InChI=1S/C27H28ClN3O3/c1-4-18(19-7-6-15(24(32)5-2)11-23(19)29-3)20-13-17(28)10-16-12-25(33-26(16)20)27-21-14-30-9-8-22(21)31-34-27/h4,6-7,10-11,13,24-25,30,32H,3,5,8-9,12,14H2,1-2H3/b18-4+.

What are the key properties of 1-[4-[(E)-1-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]prop-1-enyl]-3-(methylideneamino)phenyl]propan-1-ol?

1-[4-[(E)-1-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]prop-1-enyl]-3-(methylideneamino)phenyl]propan-1-ol has a molecular weight of 477.99 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(E)-1-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]prop-1-enyl]-3-(methylideneamino)phenyl]propan-1-ol is sourced from PubChem (CID 166789422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).