7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2H-thiochromen-4-one

C20H22O5S — CID 22033246

IUPAC7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2H-thiochromen-4-one
SMILESCOCOc1ccc(C2(C)CSc3cc(OCOC)ccc3C2=O)cc1
InChIInChI=1S/C20H22O5S/c1-20(14-4-6-15(7-5-14)24-12-22-2)11-26-18-10-16(25-13-23-3)8-9-17(18)19(20)21/h4-10H,11-13H2,1-3H3
InChIKeyOJAWIALITRUQOK-UHFFFAOYSA-N
MW374.46 g/mol
LogP3.90
Rot. Bonds7

About 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2H-thiochromen-4-one

7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2H-thiochromen-4-one (PubChem CID 22033246) has the molecular formula C20H22O5S and a molecular weight of 374.46 g/mol. Its IUPAC name is 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2H-thiochromen-4-one.

Molecular Properties

Compound Name7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2H-thiochromen-4-one
PubChem CID22033246
Molecular FormulaC20H22O5S
Molecular Weight374.46 g/mol
Exact Mass374.12
IUPAC Name7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2H-thiochromen-4-one
SMILESCOCOc1ccc(C2(C)CSc3cc(OCOC)ccc3C2=O)cc1
InChIInChI=1S/C20H22O5S/c1-20(14-4-6-15(7-5-14)24-12-22-2)11-26-18-10-16(25-13-23-3)8-9-17(18)19(20)21/h4-10H,11-13H2,1-3H3
InChIKeyOJAWIALITRUQOK-UHFFFAOYSA-N
XLogP3.90
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2H-thiochromen-4-one?
The IUPAC name of 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2H-thiochromen-4-one (CID 22033246) is 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2H-thiochromen-4-one.
What is the SMILES notation for 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2H-thiochromen-4-one?
The canonical SMILES for 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2H-thiochromen-4-one is COCOc1ccc(C2(C)CSc3cc(OCOC)ccc3C2=O)cc1.
What is the InChIKey of 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2H-thiochromen-4-one?
The InChIKey is OJAWIALITRUQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5S/c1-20(14-4-6-15(7-5-14)24-12-22-2)11-26-18-10-16(25-13-23-3)8-9-17(18)19(20)21/h4-10H,11-13H2,1-3H3.
What are the key properties of 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2H-thiochromen-4-one?
7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2H-thiochromen-4-one has a molecular weight of 374.46 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2H-thiochromen-4-one is sourced from PubChem (CID 22033246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).