[4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate

C31H33NO6S — CID 126082354

IUPAC[4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate
SMILESC=CCc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc(OC)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C31H33NO6S/c1-4-11-20-18-21(19-27(37-3)31(20)38-39(35,36)22-12-7-6-8-13-22)28-29-23(14-9-16-25(29)33)32(5-2)24-15-10-17-26(34)30(24)28/h4,6-8,12-13,18-19,28H,1,5,9-11,14-17H2,2-3H3
InChIKeyZZGBQYFDWYPGHY-UHFFFAOYSA-N
MW547.67 g/mol
LogP5.62
Rot. Bonds8

About [4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate

[4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate (PubChem CID 126082354) has the molecular formula C31H33NO6S and a molecular weight of 547.67 g/mol. Its IUPAC name is [4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate
PubChem CID126082354
Molecular FormulaC31H33NO6S
Molecular Weight547.67 g/mol
Exact Mass547.20
IUPAC Name[4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate
SMILESC=CCc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc(OC)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C31H33NO6S/c1-4-11-20-18-21(19-27(37-3)31(20)38-39(35,36)22-12-7-6-8-13-22)28-29-23(14-9-16-25(29)33)32(5-2)24-15-10-17-26(34)30(24)28/h4,6-8,12-13,18-19,28H,1,5,9-11,14-17H2,2-3H3
InChIKeyZZGBQYFDWYPGHY-UHFFFAOYSA-N
XLogP5.62
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.67
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate with MolForge

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Related Compounds

9-(3,4-dimethoxy-5-prop-2-enylphenyl)-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 126090924
[2-ethoxy-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate
CID 126072515
[4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126081334
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
[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
3-[9-[4-(4-chlorophenyl)sulfonyloxy-3-ethoxy-5-prop-2-enylphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126071805
[2-ethoxy-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-6-prop-2-enylphenyl] benzenesulfonate
CID 126082584
[2-methoxy-6-prop-2-enyl-4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate
CID 126070005
9-(3,4-dimethoxy-5-prop-2-enylphenyl)-10-ethyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 126081479
9-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 126077467
9-(3,4-dimethoxy-5-prop-2-enylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 126081482
[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

Frequently Asked Questions

What is the IUPAC name of [4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate?
The IUPAC name of [4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate (CID 126082354) is [4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate.
What is the SMILES notation for [4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate?
The canonical SMILES for [4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate is C=CCc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc(OC)c1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate?
The InChIKey is ZZGBQYFDWYPGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO6S/c1-4-11-20-18-21(19-27(37-3)31(20)38-39(35,36)22-12-7-6-8-13-22)28-29-23(14-9-16-25(29)33)32(5-2)24-15-10-17-26(34)30(24)28/h4,6-8,12-13,18-19,28H,1,5,9-11,14-17H2,2-3H3.
What are the key properties of [4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate?
[4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate has a molecular weight of 547.67 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate is sourced from PubChem (CID 126082354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).