[2-acetyl-3-methoxy-4-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenyl] trifluoromethanesulfonate

C20H18F3NO8S — CID 23031247

IUPAC[2-acetyl-3-methoxy-4-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenyl] trifluoromethanesulfonate
SMILESCOc1c(Oc2c(C)cc([N+](=O)[O-])c3c2CCC3)ccc(OS(=O)(=O)C(F)(F)F)c1C(C)=O
InChIInChI=1S/C20H18F3NO8S/c1-10-9-14(24(26)27)12-5-4-6-13(12)18(10)31-16-8-7-15(17(11(2)25)19(16)30-3)32-33(28,29)20(21,22)23/h7-9H,4-6H2,1-3H3
InChIKeyOSVUPYAYMMTRAJ-UHFFFAOYSA-N
MW489.42 g/mol
LogP4.62
Rot. Bonds7

About [2-acetyl-3-methoxy-4-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenyl] trifluoromethanesulfonate

[2-acetyl-3-methoxy-4-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenyl] trifluoromethanesulfonate (PubChem CID 23031247) has the molecular formula C20H18F3NO8S and a molecular weight of 489.42 g/mol. Its IUPAC name is [2-acetyl-3-methoxy-4-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-acetyl-3-methoxy-4-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenyl] trifluoromethanesulfonate
PubChem CID23031247
Molecular FormulaC20H18F3NO8S
Molecular Weight489.42 g/mol
Exact Mass489.07
IUPAC Name[2-acetyl-3-methoxy-4-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenyl] trifluoromethanesulfonate
SMILESCOc1c(Oc2c(C)cc([N+](=O)[O-])c3c2CCC3)ccc(OS(=O)(=O)C(F)(F)F)c1C(C)=O
InChIInChI=1S/C20H18F3NO8S/c1-10-9-14(24(26)27)12-5-4-6-13(12)18(10)31-16-8-7-15(17(11(2)25)19(16)30-3)32-33(28,29)20(21,22)23/h7-9H,4-6H2,1-3H3
InChIKeyOSVUPYAYMMTRAJ-UHFFFAOYSA-N
XLogP4.62
TPSA122.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.42
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [2-acetyl-3-methoxy-4-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-methoxy-3-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]-6-phenylmethoxyphenyl]ethanone
CID 21110562
(7-methyl-2,3-dihydro-1H-inden-4-yl) trifluoromethanesulfonate
CID 88936828
(3-methoxy-5-nitronaphthalen-2-yl) trifluoromethanesulfonate
CID 21018123
4-[4-methoxy-3-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene
CID 23031101
4-[4-methoxy-3-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene
CID 23031091
(5-formyl-2-nitrophenyl) trifluoromethanesulfonate
CID 10924535
ethyl 3-methyl-5-nitro-4-(trifluoromethylsulfonyloxy)benzoate
CID 89007074
ethyl 3-methoxy-5-nitro-4-(trifluoromethylsulfonyloxy)benzoate
CID 86621576
(4-methyl-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate
CID 143804560
(5-chloro-2-nitrophenyl) trifluoromethanesulfonate
CID 122200868
[4-(4-fluorophenyl)-2-nitrophenyl] trifluoromethanesulfonate
CID 150616068
2-hydroxy-5-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]benzaldehyde
CID 23031104

Frequently Asked Questions

What is the IUPAC name of [2-acetyl-3-methoxy-4-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-acetyl-3-methoxy-4-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenyl] trifluoromethanesulfonate (CID 23031247) is [2-acetyl-3-methoxy-4-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-acetyl-3-methoxy-4-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-acetyl-3-methoxy-4-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenyl] trifluoromethanesulfonate is COc1c(Oc2c(C)cc([N+](=O)[O-])c3c2CCC3)ccc(OS(=O)(=O)C(F)(F)F)c1C(C)=O.
What is the InChIKey of [2-acetyl-3-methoxy-4-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenyl] trifluoromethanesulfonate?
The InChIKey is OSVUPYAYMMTRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO8S/c1-10-9-14(24(26)27)12-5-4-6-13(12)18(10)31-16-8-7-15(17(11(2)25)19(16)30-3)32-33(28,29)20(21,22)23/h7-9H,4-6H2,1-3H3.
What are the key properties of [2-acetyl-3-methoxy-4-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenyl] trifluoromethanesulfonate?
[2-acetyl-3-methoxy-4-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenyl] trifluoromethanesulfonate has a molecular weight of 489.42 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyl-3-methoxy-4-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 23031247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).