2-[2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]-N-(4-fluorophenyl)acetamide

C33H36BrFN2O5 — CID 126368439

IUPAC2-[2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]-N-(4-fluorophenyl)acetamide
SMILESCCOc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C33H36BrFN2O5/c1-6-41-26-12-18(11-21(34)31(26)42-17-27(40)36-20-9-7-19(35)8-10-20)28-29-22(13-32(2,3)15-24(29)38)37-23-14-33(4,5)16-25(39)30(23)28/h7-12,28,37H,6,13-17H2,1-5H3,(H,36,40)
InChIKeyLLBKLBNLTALWOB-UHFFFAOYSA-N
MW639.56 g/mol
LogP6.98
Rot. Bonds7

About 2-[2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]-N-(4-fluorophenyl)acetamide

2-[2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126368439) has the molecular formula C33H36BrFN2O5 and a molecular weight of 639.56 g/mol. Its IUPAC name is 2-[2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]-N-(4-fluorophenyl)acetamide
PubChem CID126368439
Molecular FormulaC33H36BrFN2O5
Molecular Weight639.56 g/mol
Exact Mass638.18
IUPAC Name2-[2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]-N-(4-fluorophenyl)acetamide
SMILESCCOc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C33H36BrFN2O5/c1-6-41-26-12-18(11-21(34)31(26)42-17-27(40)36-20-9-7-19(35)8-10-20)28-29-22(13-32(2,3)15-24(29)38)37-23-14-33(4,5)16-25(39)30(23)28/h7-12,28,37H,6,13-17H2,1-5H3,(H,36,40)
InChIKeyLLBKLBNLTALWOB-UHFFFAOYSA-N
XLogP6.98
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.56
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]-N-(4-fluorophenyl)acetamide with MolForge

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Related Compounds

2-[2-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]-N-(4-fluorophenyl)acetamide
CID 126369111
2-[2-bromo-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]-N-(4-fluorophenyl)acetamide
CID 126369645
2-[2,6-dibromo-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]-N-(4-methylphenyl)acetamide
CID 126233672
2-[2-bromo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]-N-(4-chlorophenyl)acetamide
CID 126229436
2-[2-chloro-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(4-fluorophenyl)acetamide
CID 126367482
2-[2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide
CID 126259181
N-(3-chloro-4-methylphenyl)-2-[2,6-dibromo-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]acetamide
CID 126266685
2-[2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(3-methylphenyl)acetamide
CID 126264226
2-[2-chloro-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126257640
N-(4-chlorophenyl)-2-[2-iodo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]acetamide
CID 126230156
2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide
CID 3972545
2-[2-chloro-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 126266980

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]-N-(4-fluorophenyl)acetamide (CID 126368439) is 2-[2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]-N-(4-fluorophenyl)acetamide is CCOc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1OCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-[2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]-N-(4-fluorophenyl)acetamide?
The InChIKey is LLBKLBNLTALWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36BrFN2O5/c1-6-41-26-12-18(11-21(34)31(26)42-17-27(40)36-20-9-7-19(35)8-10-20)28-29-22(13-32(2,3)15-24(29)38)37-23-14-33(4,5)16-25(39)30(23)28/h7-12,28,37H,6,13-17H2,1-5H3,(H,36,40).
What are the key properties of 2-[2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]-N-(4-fluorophenyl)acetamide?
2-[2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 639.56 g/mol, XLogP of 6.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126368439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).