9-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione

C30H30Br2ClNO3 — CID 126060284

IUPAC9-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)c(OCc2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C30H30Br2ClNO3/c1-29(2)11-21-26(23(35)13-29)25(27-22(34-21)12-30(3,4)14-24(27)36)17-9-19(31)28(20(32)10-17)37-15-16-5-7-18(33)8-6-16/h5-10,25,34H,11-15H2,1-4H3
InChIKeyDEJQMHWYFLBNEG-UHFFFAOYSA-N
MW647.84 g/mol
LogP8.42
Rot. Bonds4

About 9-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione

9-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione (PubChem CID 126060284) has the molecular formula C30H30Br2ClNO3 and a molecular weight of 647.84 g/mol. Its IUPAC name is 9-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione.

Molecular Properties

Compound Name9-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
PubChem CID126060284
Molecular FormulaC30H30Br2ClNO3
Molecular Weight647.84 g/mol
Exact Mass645.03
IUPAC Name9-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)c(OCc2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C30H30Br2ClNO3/c1-29(2)11-21-26(23(35)13-29)25(27-22(34-21)12-30(3,4)14-24(27)36)17-9-19(31)28(20(32)10-17)37-15-16-5-7-18(33)8-6-16/h5-10,25,34H,11-15H2,1-4H3
InChIKeyDEJQMHWYFLBNEG-UHFFFAOYSA-N
XLogP8.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.84
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione with MolForge

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Related Compounds

9-[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 126052599
9-(3,5-dibromo-4-propoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 126050526
9-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 2884797
4-[[2-bromo-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]methyl]benzoic acid
CID 3333810
9-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-10-ethyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 126050717
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
9-[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 124598385
9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 126076639
9-(3,5-dibromo-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 23775565
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-[9-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
CID 4764314
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

Frequently Asked Questions

What is the IUPAC name of 9-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione?
The IUPAC name of 9-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione (CID 126060284) is 9-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione.
What is the SMILES notation for 9-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione?
The canonical SMILES for 9-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione is CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)c(OCc2ccc(Cl)cc2)c(Br)c1.
What is the InChIKey of 9-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione?
The InChIKey is DEJQMHWYFLBNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Br2ClNO3/c1-29(2)11-21-26(23(35)13-29)25(27-22(34-21)12-30(3,4)14-24(27)36)17-9-19(31)28(20(32)10-17)37-15-16-5-7-18(33)8-6-16/h5-10,25,34H,11-15H2,1-4H3.
What are the key properties of 9-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione?
9-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione has a molecular weight of 647.84 g/mol, XLogP of 8.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione is sourced from PubChem (CID 126060284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).