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

C27H34N2O7 — CID 126037798

IUPAC9-(4-hydroxy-3-methoxy-5-nitrophenyl)-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
SMILESCOCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(OC)c(O)c([N+](=O)[O-])c2)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C27H34N2O7/c1-26(2)11-17-23(19(30)13-26)22(15-9-16(29(33)34)25(32)21(10-15)36-6)24-18(28(17)7-8-35-5)12-27(3,4)14-20(24)31/h9-10,22,32H,7-8,11-14H2,1-6H3
InChIKeyAFJFVNBOHODTQN-UHFFFAOYSA-N
MW498.58 g/mol
LogP4.64
Rot. Bonds6

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

9-(4-hydroxy-3-methoxy-5-nitrophenyl)-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (PubChem CID 126037798) has the molecular formula C27H34N2O7 and a molecular weight of 498.58 g/mol. Its IUPAC name is 9-(4-hydroxy-3-methoxy-5-nitrophenyl)-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

Molecular Properties

Compound Name9-(4-hydroxy-3-methoxy-5-nitrophenyl)-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
PubChem CID126037798
Molecular FormulaC27H34N2O7
Molecular Weight498.58 g/mol
Exact Mass498.24
IUPAC Name9-(4-hydroxy-3-methoxy-5-nitrophenyl)-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
SMILESCOCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(OC)c(O)c([N+](=O)[O-])c2)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C27H34N2O7/c1-26(2)11-17-23(19(30)13-26)22(15-9-16(29(33)34)25(32)21(10-15)36-6)24-18(28(17)7-8-35-5)12-27(3,4)14-20(24)31/h9-10,22,32H,7-8,11-14H2,1-6H3
InChIKeyAFJFVNBOHODTQN-UHFFFAOYSA-N
XLogP4.64
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

9-(3-ethoxy-4-hydroxy-5-nitrophenyl)-10-ethyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 126039410
9-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 126093336
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
4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-2-nitrophenolate
CID 2179342
9-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 126099445
9-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 126097255
9-[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 126083747
9-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 126092597
9-(3-ethoxy-4-hydroxyphenyl)-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 2902394
9-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 126099331
9-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 126095558
3-[9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126074339

Frequently Asked Questions

What is the IUPAC name of 9-(4-hydroxy-3-methoxy-5-nitrophenyl)-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
The IUPAC name of 9-(4-hydroxy-3-methoxy-5-nitrophenyl)-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (CID 126037798) is 9-(4-hydroxy-3-methoxy-5-nitrophenyl)-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.
What is the SMILES notation for 9-(4-hydroxy-3-methoxy-5-nitrophenyl)-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
The canonical SMILES for 9-(4-hydroxy-3-methoxy-5-nitrophenyl)-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(OC)c(O)c([N+](=O)[O-])c2)C2=C1CC(C)(C)CC2=O.
What is the InChIKey of 9-(4-hydroxy-3-methoxy-5-nitrophenyl)-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
The InChIKey is AFJFVNBOHODTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O7/c1-26(2)11-17-23(19(30)13-26)22(15-9-16(29(33)34)25(32)21(10-15)36-6)24-18(28(17)7-8-35-5)12-27(3,4)14-20(24)31/h9-10,22,32H,7-8,11-14H2,1-6H3.
What are the key properties of 9-(4-hydroxy-3-methoxy-5-nitrophenyl)-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
9-(4-hydroxy-3-methoxy-5-nitrophenyl)-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione has a molecular weight of 498.58 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-hydroxy-3-methoxy-5-nitrophenyl)-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 126037798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).