2-[3-methoxy-4-(methoxymethoxy)phenyl]-5-(3-methoxypropyl)-3-methylsulfanyl-1-benzofuran

C22H26O5S — CID 24946510

IUPAC2-[3-methoxy-4-(methoxymethoxy)phenyl]-5-(3-methoxypropyl)-3-methylsulfanyl-1-benzofuran
SMILESCOCCCc1ccc2oc(-c3ccc(OCOC)c(OC)c3)c(SC)c2c1
InChIInChI=1S/C22H26O5S/c1-23-11-5-6-15-7-9-18-17(12-15)22(28-4)21(27-18)16-8-10-19(26-14-24-2)20(13-16)25-3/h7-10,12-13H,5-6,11,14H2,1-4H3
InChIKeyDEJIUZKSRIHWGM-UHFFFAOYSA-N
MW402.51 g/mol
LogP5.39
Rot. Bonds10

About 2-[3-methoxy-4-(methoxymethoxy)phenyl]-5-(3-methoxypropyl)-3-methylsulfanyl-1-benzofuran

2-[3-methoxy-4-(methoxymethoxy)phenyl]-5-(3-methoxypropyl)-3-methylsulfanyl-1-benzofuran (PubChem CID 24946510) has the molecular formula C22H26O5S and a molecular weight of 402.51 g/mol. Its IUPAC name is 2-[3-methoxy-4-(methoxymethoxy)phenyl]-5-(3-methoxypropyl)-3-methylsulfanyl-1-benzofuran.

Molecular Properties

Compound Name2-[3-methoxy-4-(methoxymethoxy)phenyl]-5-(3-methoxypropyl)-3-methylsulfanyl-1-benzofuran
PubChem CID24946510
Molecular FormulaC22H26O5S
Molecular Weight402.51 g/mol
Exact Mass402.15
IUPAC Name2-[3-methoxy-4-(methoxymethoxy)phenyl]-5-(3-methoxypropyl)-3-methylsulfanyl-1-benzofuran
SMILESCOCCCc1ccc2oc(-c3ccc(OCOC)c(OC)c3)c(SC)c2c1
InChIInChI=1S/C22H26O5S/c1-23-11-5-6-15-7-9-18-17(12-15)22(28-4)21(27-18)16-8-10-19(26-14-24-2)20(13-16)25-3/h7-10,12-13H,5-6,11,14H2,1-4H3
InChIKeyDEJIUZKSRIHWGM-UHFFFAOYSA-N
XLogP5.39
TPSA50.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.51
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 485186
CID 485186
CID 10402297
CID 10402297
CID 11243755
CID 11243755
CID 44470605
CID 44470605
CID 176929
CID 176929
CID 6051545
CID 6051545
CID 24764491
CID 24764491
CID 56598866
CID 56598866
CID 56600472
CID 56600472
CID 56600473
CID 56600473
CID 2565935
CID 2565935
CID 24818796
CID 24818796

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-(methoxymethoxy)phenyl]-5-(3-methoxypropyl)-3-methylsulfanyl-1-benzofuran?
The IUPAC name of 2-[3-methoxy-4-(methoxymethoxy)phenyl]-5-(3-methoxypropyl)-3-methylsulfanyl-1-benzofuran (CID 24946510) is 2-[3-methoxy-4-(methoxymethoxy)phenyl]-5-(3-methoxypropyl)-3-methylsulfanyl-1-benzofuran.
What is the SMILES notation for 2-[3-methoxy-4-(methoxymethoxy)phenyl]-5-(3-methoxypropyl)-3-methylsulfanyl-1-benzofuran?
The canonical SMILES for 2-[3-methoxy-4-(methoxymethoxy)phenyl]-5-(3-methoxypropyl)-3-methylsulfanyl-1-benzofuran is COCCCc1ccc2oc(-c3ccc(OCOC)c(OC)c3)c(SC)c2c1.
What is the InChIKey of 2-[3-methoxy-4-(methoxymethoxy)phenyl]-5-(3-methoxypropyl)-3-methylsulfanyl-1-benzofuran?
The InChIKey is DEJIUZKSRIHWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O5S/c1-23-11-5-6-15-7-9-18-17(12-15)22(28-4)21(27-18)16-8-10-19(26-14-24-2)20(13-16)25-3/h7-10,12-13H,5-6,11,14H2,1-4H3.
What are the key properties of 2-[3-methoxy-4-(methoxymethoxy)phenyl]-5-(3-methoxypropyl)-3-methylsulfanyl-1-benzofuran?
2-[3-methoxy-4-(methoxymethoxy)phenyl]-5-(3-methoxypropyl)-3-methylsulfanyl-1-benzofuran has a molecular weight of 402.51 g/mol, XLogP of 5.39, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-(methoxymethoxy)phenyl]-5-(3-methoxypropyl)-3-methylsulfanyl-1-benzofuran is sourced from PubChem (CID 24946510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).