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

C27H32BrNO5 — CID 126077245

IUPAC2-[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
SMILESCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCC(=O)O)c(Br)c2)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C27H32BrNO5/c1-6-29-17-10-26(2,3)12-19(30)24(17)23(25-18(29)11-27(4,5)13-20(25)31)15-7-8-21(16(28)9-15)34-14-22(32)33/h7-9,23H,6,10-14H2,1-5H3,(H,32,33)
InChIKeyHCXDAHRPNOJHPI-UHFFFAOYSA-N
MW530.46 g/mol
LogP5.62
Rot. Bonds5

About 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

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 (PubChem CID 126077245) has the molecular formula C27H32BrNO5 and a molecular weight of 530.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID126077245
Molecular FormulaC27H32BrNO5
Molecular Weight530.46 g/mol
Exact Mass529.15
IUPAC Name2-[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
SMILESCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCC(=O)O)c(Br)c2)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C27H32BrNO5/c1-6-29-17-10-26(2,3)12-19(30)24(17)23(25-18(29)11-27(4,5)13-20(25)31)15-7-8-21(16(28)9-15)34-14-22(32)33/h7-9,23H,6,10-14H2,1-5H3,(H,32,33)
InChIKeyHCXDAHRPNOJHPI-UHFFFAOYSA-N
XLogP5.62
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.46
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

3-[9-(3-bromo-4-ethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126071071
2-[2-bromo-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-(3-methylphenyl)acetamide
CID 126260910
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
2-[9-[4-(carboxymethoxy)-3-ethoxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
CID 39366603
2-[4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2-bromophenoxy]acetamide
CID 126271539
2-[9-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
CID 4764314
2-[2-chloro-4-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid
CID 126070449
2-[2-ethoxy-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]acetic acid
CID 126056686
2-[2,6-dibromo-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]acetamide
CID 126233280
4-[[2-bromo-4-[10-(2-carboxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]methyl]benzoic acid
CID 126072642
2-[4-bromo-2-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-methylacetamide
CID 46741693
2-[2-chloro-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-(4-chlorophenyl)acetamide
CID 126231686

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCC(=O)O)c(Br)c2)C2=C1CC(C)(C)CC2=O.
What is the InChIKey of 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?
The InChIKey is HCXDAHRPNOJHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrNO5/c1-6-29-17-10-26(2,3)12-19(30)24(17)23(25-18(29)11-27(4,5)13-20(25)31)15-7-8-21(16(28)9-15)34-14-22(32)33/h7-9,23H,6,10-14H2,1-5H3,(H,32,33).
What are the key properties of 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?
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 has a molecular weight of 530.46 g/mol, XLogP of 5.62, 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-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]acetic acid is sourced from PubChem (CID 126077245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).