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

C28H26BrNO5 — CID 126083804

IUPAC4-[[2-bromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]methyl]benzoic acid
SMILESCN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccc(C(=O)O)cc3)c(Br)c2)C2=C1CCCC2=O
InChIInChI=1S/C28H26BrNO5/c1-30-20-4-2-6-22(31)26(20)25(27-21(30)5-3-7-23(27)32)18-12-13-24(19(29)14-18)35-15-16-8-10-17(11-9-16)28(33)34/h8-14,25H,2-7,15H2,1H3,(H,33,34)
InChIKeyDWQYIOWLZWVNIG-UHFFFAOYSA-N
MW536.42 g/mol
LogP5.77
Rot. Bonds5

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

4-[[2-bromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]methyl]benzoic acid (PubChem CID 126083804) has the molecular formula C28H26BrNO5 and a molecular weight of 536.42 g/mol. Its IUPAC name is 4-[[2-bromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-bromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]methyl]benzoic acid
PubChem CID126083804
Molecular FormulaC28H26BrNO5
Molecular Weight536.42 g/mol
Exact Mass535.10
IUPAC Name4-[[2-bromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]methyl]benzoic acid
SMILESCN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccc(C(=O)O)cc3)c(Br)c2)C2=C1CCCC2=O
InChIInChI=1S/C28H26BrNO5/c1-30-20-4-2-6-22(31)26(20)25(27-21(30)5-3-7-23(27)32)18-12-13-24(19(29)14-18)35-15-16-8-10-17(11-9-16)28(33)34/h8-14,25H,2-7,15H2,1H3,(H,33,34)
InChIKeyDWQYIOWLZWVNIG-UHFFFAOYSA-N
XLogP5.77
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.42
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-[[2-ethoxy-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]methyl]benzoic acid
CID 126078274
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
4-[[2-bromo-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]methyl]benzoic acid
CID 3333810
9-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 126055958
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-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]acetic acid
CID 126069940
3-[9-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126078034
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-bromo-4-propoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 4764426
9-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 2295319
4-[[2,6-dibromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]methyl]benzoic acid
CID 126077593
4-[[2,4-dibromo-6-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]methyl]benzoic acid
CID 126078364

Frequently Asked Questions

What is the IUPAC name of 4-[[2-bromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]methyl]benzoic acid?
The IUPAC name of 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) is 4-[[2-bromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-bromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-bromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]methyl]benzoic acid is CN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccc(C(=O)O)cc3)c(Br)c2)C2=C1CCCC2=O.
What is the InChIKey of 4-[[2-bromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]methyl]benzoic acid?
The InChIKey is DWQYIOWLZWVNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrNO5/c1-30-20-4-2-6-22(31)26(20)25(27-21(30)5-3-7-23(27)32)18-12-13-24(19(29)14-18)35-15-16-8-10-17(11-9-16)28(33)34/h8-14,25H,2-7,15H2,1H3,(H,33,34).
What are the key properties of 4-[[2-bromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]methyl]benzoic acid?
4-[[2-bromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]methyl]benzoic acid has a molecular weight of 536.42 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-bromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126083804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).