9-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

C31H32ClIO5 — CID 5133893

About 9-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

9-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (PubChem CID 5133893) has the molecular formula C31H32ClIO5 and a molecular weight of 646.95 g/mol. Its IUPAC name is 9-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.

Molecular Properties

• Compound Name: 9-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
• PubChem CID: 5133893
• Molecular Formula: C31H32ClIO5
• Molecular Weight: 646.95 g/mol
• Exact Mass: 646.10
• IUPAC Name: 9-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
• SMILES: COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(I)c1OCc1ccccc1Cl
• InChI: InChI=1S/C31H32ClIO5/c1-30(2)12-21(34)27-24(14-30)38-25-15-31(3,4)13-22(35)28(25)26(27)18-10-20(33)29(23(11-18)36-5)37-16-17-8-6-7-9-19(17)32/h6-11,26H,12-16H2,1-5H3
• InChIKey: DPWBLUIEHQSIFN-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.95
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?

The IUPAC name of 9-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (CID 5133893) is 9-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.

What is the SMILES notation for 9-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?

The canonical SMILES for 9-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(I)c1OCc1ccccc1Cl.

What is the InChIKey of 9-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?

The InChIKey is DPWBLUIEHQSIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClIO5/c1-30(2)12-21(34)27-24(14-30)38-25-15-31(3,4)13-22(35)28(25)26(27)18-10-20(33)29(23(11-18)36-5)37-16-17-8-6-7-9-19(17)32/h6-11,26H,12-16H2,1-5H3.

What are the key properties of 9-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?

9-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione has a molecular weight of 646.95 g/mol, XLogP of 7.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 5133893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).