9-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

C29H27ClN2O8 — CID 126094670

About 9-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

9-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (PubChem CID 126094670) has the molecular formula C29H27ClN2O8 and a molecular weight of 566.99 g/mol. Its IUPAC name is 9-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.

Molecular Properties

• Compound Name: 9-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
• PubChem CID: 126094670
• Molecular Formula: C29H27ClN2O8
• Molecular Weight: 566.99 g/mol
• Exact Mass: 566.15
• IUPAC Name: 9-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
• SMILES: CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(Cl)c1
• InChI: InChI=1S/C29H27ClN2O8/c1-28(2)11-19(33)26-23(13-28)40-24-14-29(3,4)12-20(34)27(24)25(26)15-5-7-21(17(30)9-15)39-22-8-6-16(31(35)36)10-18(22)32(37)38/h5-10,25H,11-14H2,1-4H3
• InChIKey: WSZBLOPJNOHEKB-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 138.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.99
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 9-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (CID 126094670) is 9-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.

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

The canonical SMILES for 9-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(Cl)c1.

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

The InChIKey is WSZBLOPJNOHEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN2O8/c1-28(2)11-19(33)26-23(13-28)40-24-14-29(3,4)12-20(34)27(24)25(26)15-5-7-21(17(30)9-15)39-22-8-6-16(31(35)36)10-18(22)32(37)38/h5-10,25H,11-14H2,1-4H3.

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

9-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione has a molecular weight of 566.99 g/mol, XLogP of 7.35, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 126094670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).