9-(3,5-dichloro-2-hydroxyphenyl)-10-(3-methoxypropyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione

C23H25Cl2NO4 — CID 126055720

IUPAC9-(3,5-dichloro-2-hydroxyphenyl)-10-(3-methoxypropyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
SMILESCOCCCN1C2=C(C(=O)CCC2)C(c2cc(Cl)cc(Cl)c2O)C2=C1CCCC2=O
InChIInChI=1S/C23H25Cl2NO4/c1-30-10-4-9-26-16-5-2-7-18(27)21(16)20(22-17(26)6-3-8-19(22)28)14-11-13(24)12-15(25)23(14)29/h11-12,20,29H,2-10H2,1H3
InChIKeyQFDQYNRDIWLSKR-UHFFFAOYSA-N
MW450.36 g/mol
LogP5.15
Rot. Bonds5

About 9-(3,5-dichloro-2-hydroxyphenyl)-10-(3-methoxypropyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione

9-(3,5-dichloro-2-hydroxyphenyl)-10-(3-methoxypropyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione (PubChem CID 126055720) has the molecular formula C23H25Cl2NO4 and a molecular weight of 450.36 g/mol. Its IUPAC name is 9-(3,5-dichloro-2-hydroxyphenyl)-10-(3-methoxypropyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione.

Molecular Properties

Compound Name9-(3,5-dichloro-2-hydroxyphenyl)-10-(3-methoxypropyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
PubChem CID126055720
Molecular FormulaC23H25Cl2NO4
Molecular Weight450.36 g/mol
Exact Mass449.12
IUPAC Name9-(3,5-dichloro-2-hydroxyphenyl)-10-(3-methoxypropyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
SMILESCOCCCN1C2=C(C(=O)CCC2)C(c2cc(Cl)cc(Cl)c2O)C2=C1CCCC2=O
InChIInChI=1S/C23H25Cl2NO4/c1-30-10-4-9-26-16-5-2-7-18(27)21(16)20(22-17(26)6-3-8-19(22)28)14-11-13(24)12-15(25)23(14)29/h11-12,20,29H,2-10H2,1H3
InChIKeyQFDQYNRDIWLSKR-UHFFFAOYSA-N
XLogP5.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.36
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

9-(3,5-dichloro-2-hydroxyphenyl)-10-propyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 126052762
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
3-[9-(5-chloro-2-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126070982
3-[9-(3,5-dichloro-4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126081411
9-(3,5-dichloro-4-hydroxyphenyl)-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 1078580
3-[9-[3,5-dichloro-2-[(4-fluorophenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126075467
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
3-[9-[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126072298
9-(3-chloro-5-ethoxy-4-hydroxyphenyl)-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 647395
2-[9-(2-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 1149992
4-[[2,4-dichloro-6-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]methyl]benzoic acid
CID 126074472
9-(3,5-dichloro-2-ethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 126060362

Frequently Asked Questions

What is the IUPAC name of 9-(3,5-dichloro-2-hydroxyphenyl)-10-(3-methoxypropyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
The IUPAC name of 9-(3,5-dichloro-2-hydroxyphenyl)-10-(3-methoxypropyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione (CID 126055720) is 9-(3,5-dichloro-2-hydroxyphenyl)-10-(3-methoxypropyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione.
What is the SMILES notation for 9-(3,5-dichloro-2-hydroxyphenyl)-10-(3-methoxypropyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
The canonical SMILES for 9-(3,5-dichloro-2-hydroxyphenyl)-10-(3-methoxypropyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione is COCCCN1C2=C(C(=O)CCC2)C(c2cc(Cl)cc(Cl)c2O)C2=C1CCCC2=O.
What is the InChIKey of 9-(3,5-dichloro-2-hydroxyphenyl)-10-(3-methoxypropyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
The InChIKey is QFDQYNRDIWLSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2NO4/c1-30-10-4-9-26-16-5-2-7-18(27)21(16)20(22-17(26)6-3-8-19(22)28)14-11-13(24)12-15(25)23(14)29/h11-12,20,29H,2-10H2,1H3.
What are the key properties of 9-(3,5-dichloro-2-hydroxyphenyl)-10-(3-methoxypropyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
9-(3,5-dichloro-2-hydroxyphenyl)-10-(3-methoxypropyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione has a molecular weight of 450.36 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,5-dichloro-2-hydroxyphenyl)-10-(3-methoxypropyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 126055720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).