[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate

C28H28INO6S — CID 3626096

IUPAC[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(I)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H28INO6S/c1-3-35-24-15-17(14-19(29)28(24)36-37(33,34)18-12-10-16(2)11-13-18)25-26-20(6-4-8-22(26)31)30-21-7-5-9-23(32)27(21)25/h10-15,25,30H,3-9H2,1-2H3
InChIKeyAGPRCQWHFGWEPX-UHFFFAOYSA-N
MW633.50 g/mol
LogP5.47
Rot. Bonds6

About [4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate

[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate (PubChem CID 3626096) has the molecular formula C28H28INO6S and a molecular weight of 633.50 g/mol. Its IUPAC name is [4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate
PubChem CID3626096
Molecular FormulaC28H28INO6S
Molecular Weight633.50 g/mol
Exact Mass633.07
IUPAC Name[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(I)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H28INO6S/c1-3-35-24-15-17(14-19(29)28(24)36-37(33,34)18-12-10-16(2)11-13-18)25-26-20(6-4-8-22(26)31)30-21-7-5-9-23(32)27(21)25/h10-15,25,30H,3-9H2,1-2H3
InChIKeyAGPRCQWHFGWEPX-UHFFFAOYSA-N
XLogP5.47
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.50
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenyl] 4-methylbenzenesulfonate
CID 126077617
N-(2,4-dimethylphenyl)-2-[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-ethoxy-6-iodophenoxy]acetamide
CID 126262171
2-[9-[3-chloro-5-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 126075915
2-[9-[3-ethoxy-4-(4-methylphenyl)sulfonyloxy-5-prop-2-enylphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 126071154
[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-iodo-6-methoxyphenyl] benzenesulfonate
CID 126080408
[2-iodo-6-methoxy-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate
CID 126078427
[2-iodo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenyl] 4-chlorobenzenesulfonate
CID 126082496
[2-chloro-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126079643
2-[9-[4-(4-chlorophenyl)sulfonyloxy-3-iodo-5-methoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 126077306
9-(3-bromo-4-ethoxy-5-methoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 19580070
[2-ethoxy-6-iodo-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] 4-chlorobenzenesulfonate
CID 126076112
[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-methoxyphenyl] benzenesulfonate
CID 126078375

Frequently Asked Questions

What is the IUPAC name of [4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate (CID 3626096) is [4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate is CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(I)c1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate?
The InChIKey is AGPRCQWHFGWEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28INO6S/c1-3-35-24-15-17(14-19(29)28(24)36-37(33,34)18-12-10-16(2)11-13-18)25-26-20(6-4-8-22(26)31)30-21-7-5-9-23(32)27(21)25/h10-15,25,30H,3-9H2,1-2H3.
What are the key properties of [4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate?
[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate has a molecular weight of 633.50 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 3626096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).