(2Z,9R)-9-(2-bromophenyl)-2-[(2,3,4-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione

C27H21BrO7 — CID 124879973

About (2Z,9R)-9-(2-bromophenyl)-2-[(2,3,4-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione

(2Z,9R)-9-(2-bromophenyl)-2-[(2,3,4-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione (PubChem CID 124879973) has the molecular formula C27H21BrO7 and a molecular weight of 537.36 g/mol. Its IUPAC name is (2Z,9R)-9-(2-bromophenyl)-2-[(2,3,4-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione.

Molecular Properties

• Compound Name: (2Z,9R)-9-(2-bromophenyl)-2-[(2,3,4-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
• PubChem CID: 124879973
• Molecular Formula: C27H21BrO7
• Molecular Weight: 537.36 g/mol
• Exact Mass: 536.05
• IUPAC Name: (2Z,9R)-9-(2-bromophenyl)-2-[(2,3,4-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
• SMILES: COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccccc3Br)CC(=O)O4)C2=O)c(OC)c1OC
• InChI: InChI=1S/C27H21BrO7/c1-31-20-10-8-14(25(32-2)27(20)33-3)12-21-24(30)16-9-11-19-23(26(16)35-21)17(13-22(29)34-19)15-6-4-5-7-18(15)28/h4-12,17H,13H2,1-3H3/b21-12-/t17-/m0/s1
• InChIKey: XYLSEYPXBVCITO-WCEBZYJUSA-N
• XLogP: 5.53
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.36
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z,9R)-9-(2-bromophenyl)-2-[(2,3,4-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?

The IUPAC name of (2Z,9R)-9-(2-bromophenyl)-2-[(2,3,4-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione (CID 124879973) is (2Z,9R)-9-(2-bromophenyl)-2-[(2,3,4-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione.

What is the SMILES notation for (2Z,9R)-9-(2-bromophenyl)-2-[(2,3,4-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?

The canonical SMILES for (2Z,9R)-9-(2-bromophenyl)-2-[(2,3,4-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione is COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccccc3Br)CC(=O)O4)C2=O)c(OC)c1OC.

What is the InChIKey of (2Z,9R)-9-(2-bromophenyl)-2-[(2,3,4-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?

The InChIKey is XYLSEYPXBVCITO-WCEBZYJUSA-N. The full InChI is InChI=1S/C27H21BrO7/c1-31-20-10-8-14(25(32-2)27(20)33-3)12-21-24(30)16-9-11-19-23(26(16)35-21)17(13-22(29)34-19)15-6-4-5-7-18(15)28/h4-12,17H,13H2,1-3H3/b21-12-/t17-/m0/s1.

What are the key properties of (2Z,9R)-9-(2-bromophenyl)-2-[(2,3,4-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?

(2Z,9R)-9-(2-bromophenyl)-2-[(2,3,4-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione has a molecular weight of 537.36 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,9R)-9-(2-bromophenyl)-2-[(2,3,4-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione is sourced from PubChem (CID 124879973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).