9-(3,5-dichloro-2-ethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione

C21H21Cl2NO3 — CID 126060362

IUPAC9-(3,5-dichloro-2-ethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
SMILESCCOc1c(Cl)cc(Cl)cc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2
InChIInChI=1S/C21H21Cl2NO3/c1-2-27-21-12(9-11(22)10-13(21)23)18-19-14(5-3-7-16(19)25)24-15-6-4-8-17(26)20(15)18/h9-10,18,24H,2-8H2,1H3
InChIKeyFAXRWZYBUOARLB-UHFFFAOYSA-N
MW406.31 g/mol
LogP5.09
Rot. Bonds3

About 9-(3,5-dichloro-2-ethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione

9-(3,5-dichloro-2-ethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione (PubChem CID 126060362) has the molecular formula C21H21Cl2NO3 and a molecular weight of 406.31 g/mol. Its IUPAC name is 9-(3,5-dichloro-2-ethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione.

Molecular Properties

Compound Name9-(3,5-dichloro-2-ethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
PubChem CID126060362
Molecular FormulaC21H21Cl2NO3
Molecular Weight406.31 g/mol
Exact Mass405.09
IUPAC Name9-(3,5-dichloro-2-ethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
SMILESCCOc1c(Cl)cc(Cl)cc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2
InChIInChI=1S/C21H21Cl2NO3/c1-2-27-21-12(9-11(22)10-13(21)23)18-19-14(5-3-7-16(19)25)24-15-6-4-8-17(26)20(15)18/h9-10,18,24H,2-8H2,1H3
InChIKeyFAXRWZYBUOARLB-UHFFFAOYSA-N
XLogP5.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.31
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9-(3,5-dichloro-2-ethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione with MolForge

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Related Compounds

2-[9-(3,5-dichloro-2-ethoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 126047851
9-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 126063052
ethyl (4R)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1099567
9-[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 126051363
ethyl (4S)-4-(2,4-dichlorophenyl)-2-ethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1099630
9-(3-bromo-4-ethoxy-5-methoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 19580070
9-(3,5-dibromo-4-propoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 126056924
9-[3,5-dibromo-2-(2-methylpropoxy)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 126054854
9-(2-propoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 3149383
9-[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 126053361
9-(2-butoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 2990703
4-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 110529331

Frequently Asked Questions

What is the IUPAC name of 9-(3,5-dichloro-2-ethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
The IUPAC name of 9-(3,5-dichloro-2-ethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione (CID 126060362) is 9-(3,5-dichloro-2-ethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione.
What is the SMILES notation for 9-(3,5-dichloro-2-ethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
The canonical SMILES for 9-(3,5-dichloro-2-ethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione is CCOc1c(Cl)cc(Cl)cc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2.
What is the InChIKey of 9-(3,5-dichloro-2-ethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
The InChIKey is FAXRWZYBUOARLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2NO3/c1-2-27-21-12(9-11(22)10-13(21)23)18-19-14(5-3-7-16(19)25)24-15-6-4-8-17(26)20(15)18/h9-10,18,24H,2-8H2,1H3.
What are the key properties of 9-(3,5-dichloro-2-ethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
9-(3,5-dichloro-2-ethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione has a molecular weight of 406.31 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,5-dichloro-2-ethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione is sourced from PubChem (CID 126060362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).