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

2-methoxy-4-[5-(2-methoxyethyl)-3-methylsulfanyl-1-benzofuran-2-yl]phenol
CID 24946152
methyl 2-[2-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-1-benzofuran-5-yl]acetate
CID 24946848
N-benzyl-2-[2-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-1-benzofuran-5-yl]acetamide
CID 24947585
2-(3,4-dimethoxyphenyl)-6-(hydroxymethyl)-3-methoxychromen-4-one
CID 58427526
2-[5-(3-aminopropyl)-3-methylsulfanyl-1-benzofuran-2-yl]-5-methoxyphenol
CID 141202466
3-[2-(3,4-dimethoxyphenyl)-3-methylsulfonyl-1-benzofuran-5-yl]propanoic acid
CID 141202506
1,2-dimethoxy-4-(4-methoxybutyl)benzene
CID 70361362
6-chloro-2-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)methoxy]chromen-4-one
CID 21000610
3-[3-methoxy-4-(2-methoxyethoxy)phenyl]propan-1-amine
CID 170879181
6-chloro-3-[(3-chlorophenyl)methoxy]-2-(3,4-dimethoxyphenyl)chromen-4-one
CID 21000612
4-butyl-2-fluoro-1-(methoxymethoxy)benzene
CID 58718899
2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-(2-phenylethoxy)chromen-4-one
CID 59838501

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).