methyl 5-[4-[2-[(1-methyl-2,3-dihydroinden-1-yl)oxy]-2-oxoethoxy]phenyl]dibenzothiophen-5-ium-2-carboxylate

C32H27O5S+ — CID 171589714

IUPACmethyl 5-[4-[2-[(1-methyl-2,3-dihydroinden-1-yl)oxy]-2-oxoethoxy]phenyl]dibenzothiophen-5-ium-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1ccccc1[s+]2-c1ccc(OCC(=O)OC2(C)CCc3ccccc32)cc1
InChIInChI=1S/C32H27O5S/c1-32(18-17-21-7-3-5-9-27(21)32)37-30(33)20-36-23-12-14-24(15-13-23)38-28-10-6-4-8-25(28)26-19-22(31(34)35-2)11-16-29(26)38/h3-16,19H,17-18,20H2,1-2H3/q+1
InChIKeyJDEKSXLMSGWXGC-UHFFFAOYSA-N
MW523.63 g/mol
LogP7.30
Rot. Bonds6

About methyl 5-[4-[2-[(1-methyl-2,3-dihydroinden-1-yl)oxy]-2-oxoethoxy]phenyl]dibenzothiophen-5-ium-2-carboxylate

methyl 5-[4-[2-[(1-methyl-2,3-dihydroinden-1-yl)oxy]-2-oxoethoxy]phenyl]dibenzothiophen-5-ium-2-carboxylate (PubChem CID 171589714) has the molecular formula C32H27O5S+ and a molecular weight of 523.63 g/mol. Its IUPAC name is methyl 5-[4-[2-[(1-methyl-2,3-dihydroinden-1-yl)oxy]-2-oxoethoxy]phenyl]dibenzothiophen-5-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[2-[(1-methyl-2,3-dihydroinden-1-yl)oxy]-2-oxoethoxy]phenyl]dibenzothiophen-5-ium-2-carboxylate
PubChem CID171589714
Molecular FormulaC32H27O5S+
Molecular Weight523.63 g/mol
Exact Mass523.16
IUPAC Namemethyl 5-[4-[2-[(1-methyl-2,3-dihydroinden-1-yl)oxy]-2-oxoethoxy]phenyl]dibenzothiophen-5-ium-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1ccccc1[s+]2-c1ccc(OCC(=O)OC2(C)CCc3ccccc32)cc1
InChIInChI=1S/C32H27O5S/c1-32(18-17-21-7-3-5-9-27(21)32)37-30(33)20-36-23-12-14-24(15-13-23)38-28-10-6-4-8-25(28)26-19-22(31(34)35-2)11-16-29(26)38/h3-16,19H,17-18,20H2,1-2H3/q+1
InChIKeyJDEKSXLMSGWXGC-UHFFFAOYSA-N
XLogP7.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.63
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-[4-[2-[(1-methyl-2,3-dihydroinden-1-yl)oxy]-2-oxoethoxy]phenyl]dibenzothiophen-5-ium-2-carboxylate with MolForge

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Related Compounds

methyl 5-(4-fluorophenyl)dibenzothiophen-5-ium-2-carboxylate
CID 171589717
methyl 5-[4-(trifluoromethylsulfanyl)phenyl]dibenzothiophen-5-ium-2-carboxylate
CID 171589669
dimethyl 5-(4-methylphenyl)dibenzothiophen-5-ium-2,8-dicarboxylate
CID 171589937
2-methylpent-3-yn-2-yl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate
CID 169051231
[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 10-(4-tert-butylphenyl)-9-oxothioxanthen-10-ium-2-carboxylate
CID 140752749
(1-methyl-2,3-dihydroinden-1-yl) 4-ethenylbenzoate
CID 168800146
(3-methylcyclohex-2-en-1-yl) 5-phenyldibenzothiophen-5-ium-2-carboxylate
CID 171589727
2-methoxyethyl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 164746435
methyl 2-[7-[2-(2-methoxy-2-oxoethoxy)-9-oxothioxanthen-10-ium-10-yl]-9-oxothioxanthen-2-yl]oxyacetate
CID 171830964
methyl 4-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]oxybenzoate
CID 2677869
methyl (1-methyl-7-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-yl) carbonate
CID 57285351
2-(5-oxo-2,2-diphenyl-1,3-dioxolan-4-yl)ethyl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate
CID 140655484

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[2-[(1-methyl-2,3-dihydroinden-1-yl)oxy]-2-oxoethoxy]phenyl]dibenzothiophen-5-ium-2-carboxylate?
The IUPAC name of methyl 5-[4-[2-[(1-methyl-2,3-dihydroinden-1-yl)oxy]-2-oxoethoxy]phenyl]dibenzothiophen-5-ium-2-carboxylate (CID 171589714) is methyl 5-[4-[2-[(1-methyl-2,3-dihydroinden-1-yl)oxy]-2-oxoethoxy]phenyl]dibenzothiophen-5-ium-2-carboxylate.
What is the SMILES notation for methyl 5-[4-[2-[(1-methyl-2,3-dihydroinden-1-yl)oxy]-2-oxoethoxy]phenyl]dibenzothiophen-5-ium-2-carboxylate?
The canonical SMILES for methyl 5-[4-[2-[(1-methyl-2,3-dihydroinden-1-yl)oxy]-2-oxoethoxy]phenyl]dibenzothiophen-5-ium-2-carboxylate is COC(=O)c1ccc2c(c1)c1ccccc1[s+]2-c1ccc(OCC(=O)OC2(C)CCc3ccccc32)cc1.
What is the InChIKey of methyl 5-[4-[2-[(1-methyl-2,3-dihydroinden-1-yl)oxy]-2-oxoethoxy]phenyl]dibenzothiophen-5-ium-2-carboxylate?
The InChIKey is JDEKSXLMSGWXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27O5S/c1-32(18-17-21-7-3-5-9-27(21)32)37-30(33)20-36-23-12-14-24(15-13-23)38-28-10-6-4-8-25(28)26-19-22(31(34)35-2)11-16-29(26)38/h3-16,19H,17-18,20H2,1-2H3/q+1.
What are the key properties of methyl 5-[4-[2-[(1-methyl-2,3-dihydroinden-1-yl)oxy]-2-oxoethoxy]phenyl]dibenzothiophen-5-ium-2-carboxylate?
methyl 5-[4-[2-[(1-methyl-2,3-dihydroinden-1-yl)oxy]-2-oxoethoxy]phenyl]dibenzothiophen-5-ium-2-carboxylate has a molecular weight of 523.63 g/mol, XLogP of 7.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[2-[(1-methyl-2,3-dihydroinden-1-yl)oxy]-2-oxoethoxy]phenyl]dibenzothiophen-5-ium-2-carboxylate is sourced from PubChem (CID 171589714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).