2-[5-bromo-2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,7,8a,9,10-hexahydroacridin-9-yl)phenoxy]acetate

C26H29BrNO6- — CID 4749042

IUPAC2-[5-bromo-2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,7,8a,9,10-hexahydroacridin-9-yl)phenoxy]acetate
SMILESCOc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=CC(C)(C)CC(=O)C32)c(Br)cc1OCC(=O)[O-]
InChIInChI=1S/C26H30BrNO6/c1-25(2)8-15-23(17(29)10-25)22(24-16(28-15)9-26(3,4)11-18(24)30)13-6-19(33-5)20(7-14(13)27)34-12-21(31)32/h6-8,22-23,28H,9-12H2,1-5H3,(H,31,32)/p-1
InChIKeyQYJBAUQWZZOVDQ-UHFFFAOYSA-M
MW531.42 g/mol
LogP3.42
Rot. Bonds5

About 2-[5-bromo-2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,7,8a,9,10-hexahydroacridin-9-yl)phenoxy]acetate

2-[5-bromo-2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,7,8a,9,10-hexahydroacridin-9-yl)phenoxy]acetate (PubChem CID 4749042) has the molecular formula C26H29BrNO6- and a molecular weight of 531.42 g/mol. Its IUPAC name is 2-[5-bromo-2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,7,8a,9,10-hexahydroacridin-9-yl)phenoxy]acetate.

Molecular Properties

Compound Name2-[5-bromo-2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,7,8a,9,10-hexahydroacridin-9-yl)phenoxy]acetate
PubChem CID4749042
Molecular FormulaC26H29BrNO6-
Molecular Weight531.42 g/mol
Exact Mass530.12
IUPAC Name2-[5-bromo-2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,7,8a,9,10-hexahydroacridin-9-yl)phenoxy]acetate
SMILESCOc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=CC(C)(C)CC(=O)C32)c(Br)cc1OCC(=O)[O-]
InChIInChI=1S/C26H30BrNO6/c1-25(2)8-15-23(17(29)10-25)22(24-16(28-15)9-26(3,4)11-18(24)30)13-6-19(33-5)20(7-14(13)27)34-12-21(31)32/h6-8,22-23,28H,9-12H2,1-5H3,(H,31,32)/p-1
InChIKeyQYJBAUQWZZOVDQ-UHFFFAOYSA-M
XLogP3.42
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.42
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-bromo-2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,7,8a,9,10-hexahydroacridin-9-yl)phenoxy]acetate with MolForge

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Related Compounds

2-[5-bromo-2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,8a,9-hexahydroacridin-9-yl)phenoxy]acetate
CID 74712820
9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,7,8a,9,10-hexahydroacridine-1,8-dione
CID 4750793
2-[5-bromo-2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetic acid
CID 1142683
6-(2-bromo-4,5-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 17062520
prop-2-enyl (4R,4aR)-4-(2-bromo-4,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7012983
methyl 4-(4,5-dimethoxy-2-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 3589801
ethyl 2-[5-bromo-4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]acetate
CID 2858177
pentyl (4R)-4-(2-bromo-4,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089797
methyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
CID 4750952
ethyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1097071
ethyl 4-(2-bromo-4,5-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5170817
methyl 4-(4-bromo-5-methylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4751623

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,7,8a,9,10-hexahydroacridin-9-yl)phenoxy]acetate?
The IUPAC name of 2-[5-bromo-2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,7,8a,9,10-hexahydroacridin-9-yl)phenoxy]acetate (CID 4749042) is 2-[5-bromo-2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,7,8a,9,10-hexahydroacridin-9-yl)phenoxy]acetate.
What is the SMILES notation for 2-[5-bromo-2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,7,8a,9,10-hexahydroacridin-9-yl)phenoxy]acetate?
The canonical SMILES for 2-[5-bromo-2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,7,8a,9,10-hexahydroacridin-9-yl)phenoxy]acetate is COc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=CC(C)(C)CC(=O)C32)c(Br)cc1OCC(=O)[O-].
What is the InChIKey of 2-[5-bromo-2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,7,8a,9,10-hexahydroacridin-9-yl)phenoxy]acetate?
The InChIKey is QYJBAUQWZZOVDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H30BrNO6/c1-25(2)8-15-23(17(29)10-25)22(24-16(28-15)9-26(3,4)11-18(24)30)13-6-19(33-5)20(7-14(13)27)34-12-21(31)32/h6-8,22-23,28H,9-12H2,1-5H3,(H,31,32)/p-1.
What are the key properties of 2-[5-bromo-2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,7,8a,9,10-hexahydroacridin-9-yl)phenoxy]acetate?
2-[5-bromo-2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,7,8a,9,10-hexahydroacridin-9-yl)phenoxy]acetate has a molecular weight of 531.42 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,7,8a,9,10-hexahydroacridin-9-yl)phenoxy]acetate is sourced from PubChem (CID 4749042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).