2-[9-(3,5-dichloro-2-ethoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid

C23H23Cl2NO5 — CID 126047851

IUPAC2-[9-(3,5-dichloro-2-ethoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
SMILESCCOc1c(Cl)cc(Cl)cc1C1C2=C(CCCC2=O)N(CC(=O)O)C2=C1C(=O)CCC2
InChIInChI=1S/C23H23Cl2NO5/c1-2-31-23-13(9-12(24)10-14(23)25)20-21-15(5-3-7-17(21)27)26(11-19(29)30)16-6-4-8-18(28)22(16)20/h9-10,20H,2-8,11H2,1H3,(H,29,30)
InChIKeyJKOOPEKYCKPFHG-UHFFFAOYSA-N
MW464.35 g/mol
LogP4.89
Rot. Bonds5

About 2-[9-(3,5-dichloro-2-ethoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid

2-[9-(3,5-dichloro-2-ethoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid (PubChem CID 126047851) has the molecular formula C23H23Cl2NO5 and a molecular weight of 464.35 g/mol. Its IUPAC name is 2-[9-(3,5-dichloro-2-ethoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid.

Molecular Properties

Compound Name2-[9-(3,5-dichloro-2-ethoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
PubChem CID126047851
Molecular FormulaC23H23Cl2NO5
Molecular Weight464.35 g/mol
Exact Mass463.10
IUPAC Name2-[9-(3,5-dichloro-2-ethoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
SMILESCCOc1c(Cl)cc(Cl)cc1C1C2=C(CCCC2=O)N(CC(=O)O)C2=C1C(=O)CCC2
InChIInChI=1S/C23H23Cl2NO5/c1-2-31-23-13(9-12(24)10-14(23)25)20-21-15(5-3-7-17(21)27)26(11-19(29)30)16-6-4-8-18(28)22(16)20/h9-10,20H,2-8,11H2,1H3,(H,29,30)
InChIKeyJKOOPEKYCKPFHG-UHFFFAOYSA-N
XLogP4.89
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.35
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-(3,5-dichloro-2-ethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 126060362
2-[9-(3-chloro-4-ethoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 4764417
2-[9-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 4764472
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
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-chloro-5-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 126075915
2-[9-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 126053618
2-[9-[4-(carboxymethoxy)-3-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 126050827
2-[9-[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 126052239
9-(3,5-dichloro-2-hydroxyphenyl)-10-(3-methoxypropyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 126055720
2-[9-(2-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 1149992

Frequently Asked Questions

What is the IUPAC name of 2-[9-(3,5-dichloro-2-ethoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid?
The IUPAC name of 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) is 2-[9-(3,5-dichloro-2-ethoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid.
What is the SMILES notation for 2-[9-(3,5-dichloro-2-ethoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid?
The canonical SMILES for 2-[9-(3,5-dichloro-2-ethoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid is CCOc1c(Cl)cc(Cl)cc1C1C2=C(CCCC2=O)N(CC(=O)O)C2=C1C(=O)CCC2.
What is the InChIKey of 2-[9-(3,5-dichloro-2-ethoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid?
The InChIKey is JKOOPEKYCKPFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2NO5/c1-2-31-23-13(9-12(24)10-14(23)25)20-21-15(5-3-7-17(21)27)26(11-19(29)30)16-6-4-8-18(28)22(16)20/h9-10,20H,2-8,11H2,1H3,(H,29,30).
What are the key properties of 2-[9-(3,5-dichloro-2-ethoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid?
2-[9-(3,5-dichloro-2-ethoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid has a molecular weight of 464.35 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(3,5-dichloro-2-ethoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid is sourced from PubChem (CID 126047851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).