9-(3-ethoxy-4-hydroxy-5-nitrophenyl)-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione

C33H38N2O6 — CID 126037052

IUPAC9-(3-ethoxy-4-hydroxy-5-nitrophenyl)-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
SMILESCCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O
InChIInChI=1S/C33H38N2O6/c1-6-41-27-15-21(14-22(31(27)38)35(39)40)28-29-23(16-32(2,3)18-25(29)36)34(13-12-20-10-8-7-9-11-20)24-17-33(4,5)19-26(37)30(24)28/h7-11,14-15,28,38H,6,12-13,16-19H2,1-5H3
InChIKeyGSDLJUSJBACUOP-UHFFFAOYSA-N
MW558.68 g/mol
LogP6.63
Rot. Bonds7

About 9-(3-ethoxy-4-hydroxy-5-nitrophenyl)-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione

9-(3-ethoxy-4-hydroxy-5-nitrophenyl)-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (PubChem CID 126037052) has the molecular formula C33H38N2O6 and a molecular weight of 558.68 g/mol. Its IUPAC name is 9-(3-ethoxy-4-hydroxy-5-nitrophenyl)-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

Molecular Properties

Compound Name9-(3-ethoxy-4-hydroxy-5-nitrophenyl)-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
PubChem CID126037052
Molecular FormulaC33H38N2O6
Molecular Weight558.68 g/mol
Exact Mass558.27
IUPAC Name9-(3-ethoxy-4-hydroxy-5-nitrophenyl)-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
SMILESCCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O
InChIInChI=1S/C33H38N2O6/c1-6-41-27-15-21(14-22(31(27)38)35(39)40)28-29-23(16-32(2,3)18-25(29)36)34(13-12-20-10-8-7-9-11-20)24-17-33(4,5)19-26(37)30(24)28/h7-11,14-15,28,38H,6,12-13,16-19H2,1-5H3
InChIKeyGSDLJUSJBACUOP-UHFFFAOYSA-N
XLogP6.63
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 9-(3-ethoxy-4-hydroxy-5-nitrophenyl)-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
The IUPAC name of 9-(3-ethoxy-4-hydroxy-5-nitrophenyl)-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (CID 126037052) is 9-(3-ethoxy-4-hydroxy-5-nitrophenyl)-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.
What is the SMILES notation for 9-(3-ethoxy-4-hydroxy-5-nitrophenyl)-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
The canonical SMILES for 9-(3-ethoxy-4-hydroxy-5-nitrophenyl)-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O.
What is the InChIKey of 9-(3-ethoxy-4-hydroxy-5-nitrophenyl)-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
The InChIKey is GSDLJUSJBACUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O6/c1-6-41-27-15-21(14-22(31(27)38)35(39)40)28-29-23(16-32(2,3)18-25(29)36)34(13-12-20-10-8-7-9-11-20)24-17-33(4,5)19-26(37)30(24)28/h7-11,14-15,28,38H,6,12-13,16-19H2,1-5H3.
What are the key properties of 9-(3-ethoxy-4-hydroxy-5-nitrophenyl)-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
9-(3-ethoxy-4-hydroxy-5-nitrophenyl)-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione has a molecular weight of 558.68 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-ethoxy-4-hydroxy-5-nitrophenyl)-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 126037052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).