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

C23H24BrNO5 — CID 126069940

IUPAC2-[2-bromo-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]acetic acid
SMILESCCN1C2=C(C(=O)CCC2)C(c2ccc(OCC(=O)O)c(Br)c2)C2=C1CCCC2=O
InChIInChI=1S/C23H24BrNO5/c1-2-25-15-5-3-7-17(26)22(15)21(23-16(25)6-4-8-18(23)27)13-9-10-19(14(24)11-13)30-12-20(28)29/h9-11,21H,2-8,12H2,1H3,(H,28,29)
InChIKeyCFTBLRYLQUUXNK-UHFFFAOYSA-N
MW474.35 g/mol
LogP4.35
Rot. Bonds5

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

2-[2-bromo-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]acetic acid (PubChem CID 126069940) has the molecular formula C23H24BrNO5 and a molecular weight of 474.35 g/mol. Its IUPAC name is 2-[2-bromo-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]acetic acid
PubChem CID126069940
Molecular FormulaC23H24BrNO5
Molecular Weight474.35 g/mol
Exact Mass473.08
IUPAC Name2-[2-bromo-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]acetic acid
SMILESCCN1C2=C(C(=O)CCC2)C(c2ccc(OCC(=O)O)c(Br)c2)C2=C1CCCC2=O
InChIInChI=1S/C23H24BrNO5/c1-2-25-15-5-3-7-17(26)22(15)21(23-16(25)6-4-8-18(23)27)13-9-10-19(14(24)11-13)30-12-20(28)29/h9-11,21H,2-8,12H2,1H3,(H,28,29)
InChIKeyCFTBLRYLQUUXNK-UHFFFAOYSA-N
XLogP4.35
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.35
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-bromo-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]acetic acid with MolForge

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Related Compounds

2-[9-(3-bromo-4-propoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 4764426
2-[2-bromo-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]-N-(4-chlorophenyl)acetamide
CID 126231423
2-[2-bromo-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]acetic acid
CID 126077245
2-[9-[4-(carboxymethoxy)-3-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 126050827
5-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-phenylmethoxybenzoic acid
CID 1290893
2-[2-bromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]-N-(2-chlorophenyl)acetamide
CID 126255641
2-[9-(3-chloro-4-ethoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 4764417
4-[[2-bromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]methyl]benzoic acid
CID 126083804
2-[2-bromo-6-ethoxy-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]-N-phenylacetamide
CID 126271386
2-[4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide
CID 126388850
2-[4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126232642
4-(3-bromo-4-ethoxyphenyl)-1-ethyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528548

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]acetic acid (CID 126069940) is 2-[2-bromo-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]acetic acid is CCN1C2=C(C(=O)CCC2)C(c2ccc(OCC(=O)O)c(Br)c2)C2=C1CCCC2=O.
What is the InChIKey of 2-[2-bromo-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]acetic acid?
The InChIKey is CFTBLRYLQUUXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrNO5/c1-2-25-15-5-3-7-17(26)22(15)21(23-16(25)6-4-8-18(23)27)13-9-10-19(14(24)11-13)30-12-20(28)29/h9-11,21H,2-8,12H2,1H3,(H,28,29).
What are the key properties of 2-[2-bromo-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]acetic acid?
2-[2-bromo-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]acetic acid has a molecular weight of 474.35 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]acetic acid is sourced from PubChem (CID 126069940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).