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

C29H27Br2NO5 — CID 126078364

IUPAC4-[[2,4-dibromo-6-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]methyl]benzoic acid
SMILESCCN1C2=C(C(=O)CCC2)C(c2cc(Br)cc(Br)c2OCc2ccc(C(=O)O)cc2)C2=C1CCCC2=O
InChIInChI=1S/C29H27Br2NO5/c1-2-32-21-5-3-7-23(33)26(21)25(27-22(32)6-4-8-24(27)34)19-13-18(30)14-20(31)28(19)37-15-16-9-11-17(12-10-16)29(35)36/h9-14,25H,2-8,15H2,1H3,(H,35,36)
InChIKeyREGWFEVLLJQXKN-UHFFFAOYSA-N
MW629.35 g/mol
LogP6.92
Rot. Bonds6

About 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

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 (PubChem CID 126078364) has the molecular formula C29H27Br2NO5 and a molecular weight of 629.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[2,4-dibromo-6-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]methyl]benzoic acid
PubChem CID126078364
Molecular FormulaC29H27Br2NO5
Molecular Weight629.35 g/mol
Exact Mass627.03
IUPAC Name4-[[2,4-dibromo-6-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]methyl]benzoic acid
SMILESCCN1C2=C(C(=O)CCC2)C(c2cc(Br)cc(Br)c2OCc2ccc(C(=O)O)cc2)C2=C1CCCC2=O
InChIInChI=1S/C29H27Br2NO5/c1-2-32-21-5-3-7-23(33)26(21)25(27-22(32)6-4-8-24(27)34)19-13-18(30)14-20(31)28(19)37-15-16-9-11-17(12-10-16)29(35)36/h9-14,25H,2-8,15H2,1H3,(H,35,36)
InChIKeyREGWFEVLLJQXKN-UHFFFAOYSA-N
XLogP6.92
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.35
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

9-[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 126049150
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
N-(4-chlorophenyl)-2-[2,4-dibromo-6-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]acetamide
CID 126279084
N-(3-chloro-4-methylphenyl)-2-[2,4-dibromo-6-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]acetamide
CID 126260419
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
9-[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 126048864
5-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-phenylmethoxybenzoic acid
CID 1290893
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
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
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
2-[9-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 4764429
3-[9-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126073397

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1C2=C(C(=O)CCC2)C(c2cc(Br)cc(Br)c2OCc2ccc(C(=O)O)cc2)C2=C1CCCC2=O.
What is the InChIKey of 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?
The InChIKey is REGWFEVLLJQXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Br2NO5/c1-2-32-21-5-3-7-23(33)26(21)25(27-22(32)6-4-8-24(27)34)19-13-18(30)14-20(31)28(19)37-15-16-9-11-17(12-10-16)29(35)36/h9-14,25H,2-8,15H2,1H3,(H,35,36).
What are the key properties of 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?
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 has a molecular weight of 629.35 g/mol, XLogP of 6.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126078364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).