2-[9-(3,5-dibromo-2-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid

C26H29Br2NO5 — CID 126054051

IUPAC2-[9-(3,5-dibromo-2-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
SMILESCOc1c(Br)cc(Br)cc1C1C2=C(CC(C)(C)CC2=O)N(CC(=O)O)C2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C26H29Br2NO5/c1-25(2)8-16-22(18(30)10-25)21(14-6-13(27)7-15(28)24(14)34-5)23-17(29(16)12-20(32)33)9-26(3,4)11-19(23)31/h6-7,21H,8-12H2,1-5H3,(H,32,33)
InChIKeyOZAVPSTUKDEDEK-UHFFFAOYSA-N
MW595.33 g/mol
LogP5.99
Rot. Bonds4

About 2-[9-(3,5-dibromo-2-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid

2-[9-(3,5-dibromo-2-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid (PubChem CID 126054051) has the molecular formula C26H29Br2NO5 and a molecular weight of 595.33 g/mol. Its IUPAC name is 2-[9-(3,5-dibromo-2-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid.

Molecular Properties

Compound Name2-[9-(3,5-dibromo-2-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
PubChem CID126054051
Molecular FormulaC26H29Br2NO5
Molecular Weight595.33 g/mol
Exact Mass593.04
IUPAC Name2-[9-(3,5-dibromo-2-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
SMILESCOc1c(Br)cc(Br)cc1C1C2=C(CC(C)(C)CC2=O)N(CC(=O)O)C2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C26H29Br2NO5/c1-25(2)8-16-22(18(30)10-25)21(14-6-13(27)7-15(28)24(14)34-5)23-17(29(16)12-20(32)33)9-26(3,4)11-19(23)31/h6-7,21H,8-12H2,1-5H3,(H,32,33)
InChIKeyOZAVPSTUKDEDEK-UHFFFAOYSA-N
XLogP5.99
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.33
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[9-(3,5-dibromo-2-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid with MolForge

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Related Compounds

2-[9-[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
CID 126056657
9-(3,5-dibromo-2-ethoxyphenyl)-10-ethyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 126056328
3-[9-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126077654
2-[9-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
CID 4771972
3-[9-[3,5-dibromo-2-(4-methylphenyl)sulfonyloxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126073678
3-[9-[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126073583
sodium 2-[9-(4-hydroxy-3-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
CID 54600499
9-(3,5-dibromo-2-prop-2-ynoxyphenyl)-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 126053215
10-benzyl-9-(3,5-dibromo-2-hydroxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 126053807
[2,4-dibromo-6-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] 4-methylbenzenesulfonate
CID 126080464
2-[2-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-4,6-dibromophenoxy]-N-(2-methylphenyl)acetamide
CID 126255055
2-[2,4-dibromo-6-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126266187

Frequently Asked Questions

What is the IUPAC name of 2-[9-(3,5-dibromo-2-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid?
The IUPAC name of 2-[9-(3,5-dibromo-2-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid (CID 126054051) is 2-[9-(3,5-dibromo-2-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid.
What is the SMILES notation for 2-[9-(3,5-dibromo-2-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid?
The canonical SMILES for 2-[9-(3,5-dibromo-2-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid is COc1c(Br)cc(Br)cc1C1C2=C(CC(C)(C)CC2=O)N(CC(=O)O)C2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of 2-[9-(3,5-dibromo-2-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid?
The InChIKey is OZAVPSTUKDEDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Br2NO5/c1-25(2)8-16-22(18(30)10-25)21(14-6-13(27)7-15(28)24(14)34-5)23-17(29(16)12-20(32)33)9-26(3,4)11-19(23)31/h6-7,21H,8-12H2,1-5H3,(H,32,33).
What are the key properties of 2-[9-(3,5-dibromo-2-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid?
2-[9-(3,5-dibromo-2-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid has a molecular weight of 595.33 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(3,5-dibromo-2-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid is sourced from PubChem (CID 126054051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).