9-(5-chloro-2-prop-2-ynoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

C26H27ClO4 — CID 2296218

About 9-(5-chloro-2-prop-2-ynoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

9-(5-chloro-2-prop-2-ynoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (PubChem CID 2296218) has the molecular formula C26H27ClO4 and a molecular weight of 438.95 g/mol. Its IUPAC name is 9-(5-chloro-2-prop-2-ynoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.

Molecular Properties

• Compound Name: 9-(5-chloro-2-prop-2-ynoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
• PubChem CID: 2296218
• Molecular Formula: C26H27ClO4
• Molecular Weight: 438.95 g/mol
• Exact Mass: 438.16
• IUPAC Name: 9-(5-chloro-2-prop-2-ynoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
• SMILES: C#CCOc1ccc(Cl)cc1C1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2
• InChI: InChI=1S/C26H27ClO4/c1-6-9-30-19-8-7-15(27)10-16(19)22-23-17(28)11-25(2,3)13-20(23)31-21-14-26(4,5)12-18(29)24(21)22/h1,7-8,10,22H,9,11-14H2,2-5H3
• InChIKey: DCFTYIGRTLMJLM-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.95
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(5-chloro-2-prop-2-ynoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?

The IUPAC name of 9-(5-chloro-2-prop-2-ynoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (CID 2296218) is 9-(5-chloro-2-prop-2-ynoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.

What is the SMILES notation for 9-(5-chloro-2-prop-2-ynoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?

The canonical SMILES for 9-(5-chloro-2-prop-2-ynoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is C#CCOc1ccc(Cl)cc1C1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2.

What is the InChIKey of 9-(5-chloro-2-prop-2-ynoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?

The InChIKey is DCFTYIGRTLMJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClO4/c1-6-9-30-19-8-7-15(27)10-16(19)22-23-17(28)11-25(2,3)13-20(23)31-21-14-26(4,5)12-18(29)24(21)22/h1,7-8,10,22H,9,11-14H2,2-5H3.

What are the key properties of 9-(5-chloro-2-prop-2-ynoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?

9-(5-chloro-2-prop-2-ynoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione has a molecular weight of 438.95 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(5-chloro-2-prop-2-ynoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 2296218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).