3-ethoxy-4-(2-oxo-2-phenoxathiin-2-ylethoxy)benzaldehyde

C23H18O5S — CID 86101932

IUPAC3-ethoxy-4-(2-oxo-2-phenoxathiin-2-ylethoxy)benzaldehyde
SMILESCCOc1cc(C=O)ccc1OCC(=O)c1ccc2c(c1)Sc1ccccc1O2
InChIInChI=1S/C23H18O5S/c1-2-26-21-11-15(13-24)7-9-18(21)27-14-17(25)16-8-10-20-23(12-16)29-22-6-4-3-5-19(22)28-20/h3-13H,2,14H2,1H3
InChIKeyOLNVNFPINBIJIE-UHFFFAOYSA-N
MW406.46 g/mol
LogP5.42
Rot. Bonds7

About 3-ethoxy-4-(2-oxo-2-phenoxathiin-2-ylethoxy)benzaldehyde

3-ethoxy-4-(2-oxo-2-phenoxathiin-2-ylethoxy)benzaldehyde (PubChem CID 86101932) has the molecular formula C23H18O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is 3-ethoxy-4-(2-oxo-2-phenoxathiin-2-ylethoxy)benzaldehyde.

Molecular Properties

Compound Name3-ethoxy-4-(2-oxo-2-phenoxathiin-2-ylethoxy)benzaldehyde
PubChem CID86101932
Molecular FormulaC23H18O5S
Molecular Weight406.46 g/mol
Exact Mass406.09
IUPAC Name3-ethoxy-4-(2-oxo-2-phenoxathiin-2-ylethoxy)benzaldehyde
SMILESCCOc1cc(C=O)ccc1OCC(=O)c1ccc2c(c1)Sc1ccccc1O2
InChIInChI=1S/C23H18O5S/c1-2-26-21-11-15(13-24)7-9-18(21)27-14-17(25)16-8-10-20-23(12-16)29-22-6-4-3-5-19(22)28-20/h3-13H,2,14H2,1H3
InChIKeyOLNVNFPINBIJIE-UHFFFAOYSA-N
XLogP5.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.46
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethoxy-4-formylphenoxy)-N-phenylacetamide
CID 844203
3-ethoxy-4-(2-methylprop-2-enoxy)benzaldehyde
CID 22343686
2-(2-ethoxy-4-formylphenoxy)-N-ethylacetamide
CID 2110936
N-[(5-chlorothiophen-2-yl)methyl]-2-(2-ethoxy-4-formylphenoxy)-N-methylacetamide
CID 55358144
4-[(2-ethoxy-4-formylphenoxy)methyl]benzoate
CID 4745695
2-(2-ethoxy-4-formylphenoxy)butanoic acid
CID 64662356
N-(4-chlorophenyl)-2-(2-ethoxy-4-formylphenoxy)acetamide
CID 1156887
N-(1,3-benzodioxol-5-yl)-2-(2-ethoxy-4-formylphenoxy)acetamide
CID 1249428
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethoxy-4-formylphenoxy)acetamide
CID 2994045
3-(2-ethoxy-4-formylphenoxy)propanoic acid
CID 28701161
2-(2-ethoxy-4-methylphenoxy)-1-phenylethanone
CID 167431129
(2-ethoxy-4-formylphenyl) 2-ethoxybenzoate
CID 23011379

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-(2-oxo-2-phenoxathiin-2-ylethoxy)benzaldehyde?
The IUPAC name of 3-ethoxy-4-(2-oxo-2-phenoxathiin-2-ylethoxy)benzaldehyde (CID 86101932) is 3-ethoxy-4-(2-oxo-2-phenoxathiin-2-ylethoxy)benzaldehyde.
What is the SMILES notation for 3-ethoxy-4-(2-oxo-2-phenoxathiin-2-ylethoxy)benzaldehyde?
The canonical SMILES for 3-ethoxy-4-(2-oxo-2-phenoxathiin-2-ylethoxy)benzaldehyde is CCOc1cc(C=O)ccc1OCC(=O)c1ccc2c(c1)Sc1ccccc1O2.
What is the InChIKey of 3-ethoxy-4-(2-oxo-2-phenoxathiin-2-ylethoxy)benzaldehyde?
The InChIKey is OLNVNFPINBIJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O5S/c1-2-26-21-11-15(13-24)7-9-18(21)27-14-17(25)16-8-10-20-23(12-16)29-22-6-4-3-5-19(22)28-20/h3-13H,2,14H2,1H3.
What are the key properties of 3-ethoxy-4-(2-oxo-2-phenoxathiin-2-ylethoxy)benzaldehyde?
3-ethoxy-4-(2-oxo-2-phenoxathiin-2-ylethoxy)benzaldehyde has a molecular weight of 406.46 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-(2-oxo-2-phenoxathiin-2-ylethoxy)benzaldehyde is sourced from PubChem (CID 86101932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).