2-[6-[[3-[2-[4-(3-methylsulfonylpropoxy)phenyl]ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C29H28O7S — CID 141377354

IUPAC2-[6-[[3-[2-[4-(3-methylsulfonylpropoxy)phenyl]ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCS(=O)(=O)CCCOc1ccc(C#Cc2cccc(COc3ccc4c(c3)OCC4CC(=O)O)c2)cc1
InChIInChI=1S/C29H28O7S/c1-37(32,33)15-3-14-34-25-10-8-21(9-11-25)6-7-22-4-2-5-23(16-22)19-35-26-12-13-27-24(17-29(30)31)20-36-28(27)18-26/h2,4-5,8-13,16,18,24H,3,14-15,17,19-20H2,1H3,(H,30,31)
InChIKeyJZJJIULXNXSXSG-UHFFFAOYSA-N
MW520.60 g/mol
LogP4.43
Rot. Bonds10

About 2-[6-[[3-[2-[4-(3-methylsulfonylpropoxy)phenyl]ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[3-[2-[4-(3-methylsulfonylpropoxy)phenyl]ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 141377354) has the molecular formula C29H28O7S and a molecular weight of 520.60 g/mol. Its IUPAC name is 2-[6-[[3-[2-[4-(3-methylsulfonylpropoxy)phenyl]ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[3-[2-[4-(3-methylsulfonylpropoxy)phenyl]ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID141377354
Molecular FormulaC29H28O7S
Molecular Weight520.60 g/mol
Exact Mass520.16
IUPAC Name2-[6-[[3-[2-[4-(3-methylsulfonylpropoxy)phenyl]ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCS(=O)(=O)CCCOc1ccc(C#Cc2cccc(COc3ccc4c(c3)OCC4CC(=O)O)c2)cc1
InChIInChI=1S/C29H28O7S/c1-37(32,33)15-3-14-34-25-10-8-21(9-11-25)6-7-22-4-2-5-23(16-22)19-35-26-12-13-27-24(17-29(30)31)20-36-28(27)18-26/h2,4-5,8-13,16,18,24H,3,14-15,17,19-20H2,1H3,(H,30,31)
InChIKeyJZJJIULXNXSXSG-UHFFFAOYSA-N
XLogP4.43
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.60
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[[3-[2-(4-hydroxyphenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 141377359
2-[6-[[3-[2-(3-aminophenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 141377350
2-[(3S)-6-[[3-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-10-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 118619396
2-[(3S)-6-[[3-(3-methylsulfonylpropoxy)-5,7-dihydrobenzo[d][2]benzoxepin-10-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 118619197
2-[6-[[3-[4-[3-(dimethylsulfamoyl)propoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 86269038
2-[6-[[3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid
CID 121471787
2-[(3S)-6-[[15-methyl-13-(3-methylsulfonylpropoxy)-6-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 86270641
2-[(3S)-6-[[3-[4,6-dimethyl-3-(3-methylsulfonylpropylamino)-2,3-dihydro-1-benzofuran-5-yl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 90645748
2-[(3S)-6-[[3-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 163527218
2-[6-[[3-[4-[2-(methanesulfonamido)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 86269244
6-(3-methylsulfonylpropoxy)-2,3-dihydro-1-benzofuran-3-amine
CID 63190974
methyl 2-[(3S)-6-[[3-[3-chloro-2,5,6-trimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 88581476

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-[2-[4-(3-methylsulfonylpropoxy)phenyl]ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[[3-[2-[4-(3-methylsulfonylpropoxy)phenyl]ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 141377354) is 2-[6-[[3-[2-[4-(3-methylsulfonylpropoxy)phenyl]ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[3-[2-[4-(3-methylsulfonylpropoxy)phenyl]ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[3-[2-[4-(3-methylsulfonylpropoxy)phenyl]ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is CS(=O)(=O)CCCOc1ccc(C#Cc2cccc(COc3ccc4c(c3)OCC4CC(=O)O)c2)cc1.
What is the InChIKey of 2-[6-[[3-[2-[4-(3-methylsulfonylpropoxy)phenyl]ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is JZJJIULXNXSXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O7S/c1-37(32,33)15-3-14-34-25-10-8-21(9-11-25)6-7-22-4-2-5-23(16-22)19-35-26-12-13-27-24(17-29(30)31)20-36-28(27)18-26/h2,4-5,8-13,16,18,24H,3,14-15,17,19-20H2,1H3,(H,30,31).
What are the key properties of 2-[6-[[3-[2-[4-(3-methylsulfonylpropoxy)phenyl]ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[[3-[2-[4-(3-methylsulfonylpropoxy)phenyl]ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 520.60 g/mol, XLogP of 4.43, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[3-[2-[4-(3-methylsulfonylpropoxy)phenyl]ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 141377354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).