3,3,6,6-tetramethyl-9-[(E)-2-(2-nitrophenyl)ethenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

C25H27NO5 — CID 139083769

IUPAC3,3,6,6-tetramethyl-9-[(E)-2-(2-nitrophenyl)ethenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H27NO5/c1-24(2)11-18(27)22-16(10-9-15-7-5-6-8-17(15)26(29)30)23-19(28)12-25(3,4)14-21(23)31-20(22)13-24/h5-10,16H,11-14H2,1-4H3/b10-9+
InChIKeySYQGLDSATTYYDU-MDZDMXLPSA-N
MW421.49 g/mol
LogP5.54
Rot. Bonds3

About 3,3,6,6-tetramethyl-9-[(E)-2-(2-nitrophenyl)ethenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

3,3,6,6-tetramethyl-9-[(E)-2-(2-nitrophenyl)ethenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (PubChem CID 139083769) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is 3,3,6,6-tetramethyl-9-[(E)-2-(2-nitrophenyl)ethenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name3,3,6,6-tetramethyl-9-[(E)-2-(2-nitrophenyl)ethenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
PubChem CID139083769
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name3,3,6,6-tetramethyl-9-[(E)-2-(2-nitrophenyl)ethenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H27NO5/c1-24(2)11-18(27)22-16(10-9-15-7-5-6-8-17(15)26(29)30)23-19(28)12-25(3,4)14-21(23)31-20(22)13-24/h5-10,16H,11-14H2,1-4H3/b10-9+
InChIKeySYQGLDSATTYYDU-MDZDMXLPSA-N
XLogP5.54
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.49
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,6,6-tetramethyl-9-[(E)-2-(2-nitrophenyl)ethenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The IUPAC name of 3,3,6,6-tetramethyl-9-[(E)-2-(2-nitrophenyl)ethenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (CID 139083769) is 3,3,6,6-tetramethyl-9-[(E)-2-(2-nitrophenyl)ethenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 3,3,6,6-tetramethyl-9-[(E)-2-(2-nitrophenyl)ethenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 3,3,6,6-tetramethyl-9-[(E)-2-(2-nitrophenyl)ethenyl]-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)C2/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3,3,6,6-tetramethyl-9-[(E)-2-(2-nitrophenyl)ethenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The InChIKey is SYQGLDSATTYYDU-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H27NO5/c1-24(2)11-18(27)22-16(10-9-15-7-5-6-8-17(15)26(29)30)23-19(28)12-25(3,4)14-21(23)31-20(22)13-24/h5-10,16H,11-14H2,1-4H3/b10-9+.
What are the key properties of 3,3,6,6-tetramethyl-9-[(E)-2-(2-nitrophenyl)ethenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
3,3,6,6-tetramethyl-9-[(E)-2-(2-nitrophenyl)ethenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione has a molecular weight of 421.49 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6,6-tetramethyl-9-[(E)-2-(2-nitrophenyl)ethenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 139083769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).