4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-2-nitrophenolate

C27H33N2O6- — CID 2179342

IUPAC4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-2-nitrophenolate
SMILESCOCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc([O-])c([N+](=O)[O-])c2)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C27H34N2O6/c1-26(2)12-18-24(21(31)14-26)23(16-7-8-20(30)17(11-16)29(33)34)25-19(28(18)9-6-10-35-5)13-27(3,4)15-22(25)32/h7-8,11,23,30H,6,9-10,12-15H2,1-5H3/p-1
InChIKeyPCQLQWAJGXLKJC-UHFFFAOYSA-M
MW481.57 g/mol
LogP4.39
Rot. Bonds6

About 4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-2-nitrophenolate

4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-2-nitrophenolate (PubChem CID 2179342) has the molecular formula C27H33N2O6- and a molecular weight of 481.57 g/mol. Its IUPAC name is 4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-2-nitrophenolate.

Molecular Properties

Compound Name4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-2-nitrophenolate
PubChem CID2179342
Molecular FormulaC27H33N2O6-
Molecular Weight481.57 g/mol
Exact Mass481.23
IUPAC Name4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-2-nitrophenolate
SMILESCOCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc([O-])c([N+](=O)[O-])c2)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C27H34N2O6/c1-26(2)12-18-24(21(31)14-26)23(16-7-8-20(30)17(11-16)29(33)34)25-19(28(18)9-6-10-35-5)13-27(3,4)15-22(25)32/h7-8,11,23,30H,6,9-10,12-15H2,1-5H3/p-1
InChIKeyPCQLQWAJGXLKJC-UHFFFAOYSA-M
XLogP4.39
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
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-(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
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-[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-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-[5-bromo-2-(2,4-dinitrophenoxy)phenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 126097825
9-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 126084718
2-[2-methoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid
CID 126078876
9-(3-bromo-4-hydroxyphenyl)-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 4161359
[3-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] 4-chlorobenzenesulfonate
CID 126076984
9-[3,5-dibromo-2-[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 126098514

Frequently Asked Questions

What is the IUPAC name of 4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-2-nitrophenolate?
The IUPAC name of 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) is 4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-2-nitrophenolate.
What is the SMILES notation for 4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-2-nitrophenolate?
The canonical SMILES for 4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-2-nitrophenolate is COCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc([O-])c([N+](=O)[O-])c2)C2=C1CC(C)(C)CC2=O.
What is the InChIKey of 4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-2-nitrophenolate?
The InChIKey is PCQLQWAJGXLKJC-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H34N2O6/c1-26(2)12-18-24(21(31)14-26)23(16-7-8-20(30)17(11-16)29(33)34)25-19(28(18)9-6-10-35-5)13-27(3,4)15-22(25)32/h7-8,11,23,30H,6,9-10,12-15H2,1-5H3/p-1.
What are the key properties of 4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-2-nitrophenolate?
4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-2-nitrophenolate has a molecular weight of 481.57 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-2-nitrophenolate is sourced from PubChem (CID 2179342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).