[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

C30H31ClINO6S — CID 126082496

IUPAC[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
SMILESCOc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(I)c1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H31ClINO6S/c1-29(2)12-20-26(22(34)14-29)25(27-21(33-20)13-30(3,4)15-23(27)35)16-10-19(32)28(24(11-16)38-5)39-40(36,37)18-8-6-17(31)7-9-18/h6-11,25,33H,12-15H2,1-5H3
InChIKeyYFNFSLRLUJBCGA-UHFFFAOYSA-N
MW696.00 g/mol
LogP6.69
Rot. Bonds5

About [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

[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 (PubChem CID 126082496) has the molecular formula C30H31ClINO6S and a molecular weight of 696.00 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID126082496
Molecular FormulaC30H31ClINO6S
Molecular Weight696.00 g/mol
Exact Mass695.06
IUPAC Name[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
SMILESCOc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(I)c1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H31ClINO6S/c1-29(2)12-20-26(22(34)14-29)25(27-21(33-20)13-30(3,4)15-23(27)35)16-10-19(32)28(24(11-16)38-5)39-40(36,37)18-8-6-17(31)7-9-18/h6-11,25,33H,12-15H2,1-5H3
InChIKeyYFNFSLRLUJBCGA-UHFFFAOYSA-N
XLogP6.69
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.00
LogP ≤ 56.69
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 [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 with MolForge

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Related Compounds

[2-methoxy-6-prop-2-enyl-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenyl] 4-methylbenzenesulfonate
CID 126078724
N-(4-chlorophenyl)-2-[2-iodo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]acetamide
CID 126230156
[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-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
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
[2-methoxy-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate
CID 126074790
9-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 3111503
[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
[2-methoxy-4-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate
CID 126077428
9-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 2884797
[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate
CID 3626096
2-[2-bromo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]-N-(4-chlorophenyl)acetamide
CID 126229436

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(I)c1OS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [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?
The InChIKey is YFNFSLRLUJBCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClINO6S/c1-29(2)12-20-26(22(34)14-29)25(27-21(33-20)13-30(3,4)15-23(27)35)16-10-19(32)28(24(11-16)38-5)39-40(36,37)18-8-6-17(31)7-9-18/h6-11,25,33H,12-15H2,1-5H3.
What are the key properties of [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?
[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 has a molecular weight of 696.00 g/mol, XLogP of 6.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 126082496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).