4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

C29H30O7S — CID 72549655

IUPAC4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
SMILESCc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC2C(C(=O)O)C32)c1
InChIInChI=1S/C29H30O7S/c1-17-12-22(34-10-5-11-37(3,32)33)13-18(2)25(17)20-7-4-6-19(14-20)16-35-21-8-9-23-24(15-21)36-28-26(23)27(28)29(30)31/h4,6-9,12-15,26-28H,5,10-11,16H2,1-3H3,(H,30,31)
InChIKeyUPDCYTSTBWSXMH-UHFFFAOYSA-N
MW522.62 g/mol
LogP4.92
Rot. Bonds10

About 4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (PubChem CID 72549655) has the molecular formula C29H30O7S and a molecular weight of 522.62 g/mol. Its IUPAC name is 4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
PubChem CID72549655
Molecular FormulaC29H30O7S
Molecular Weight522.62 g/mol
Exact Mass522.17
IUPAC Name4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
SMILESCc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC2C(C(=O)O)C32)c1
InChIInChI=1S/C29H30O7S/c1-17-12-22(34-10-5-11-37(3,32)33)13-18(2)25(17)20-7-4-6-19(14-20)16-35-21-8-9-23-24(15-21)36-28-26(23)27(28)29(30)31/h4,6-9,12-15,26-28H,5,10-11,16H2,1-3H3,(H,30,31)
InChIKeyUPDCYTSTBWSXMH-UHFFFAOYSA-N
XLogP4.92
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.62
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 24854980
3-[(1S)-5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]prop-1-en-2-ol
CID 129156077
2-[5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-3-methylidene-1,2-dihydroinden-1-yl]acetic acid
CID 91663309
4-[[3-[2,4-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 123237921
2-[3-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid
CID 71696726
2-[6-[[3-[4-[3-(dimethylsulfamoyl)propoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 86269038
4-[(3-cyanophenyl)methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 69205117
(1R,1aR,6bS)-4-[(4-methoxy-2-methylphenyl)methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 24855033
2-[(3S)-6-[[3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
CID 66621525
[(3S)-6-[[3-[2-(acetyloxymethyl)-6-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl] propanoate
CID 91458798
2-[6-[[3-[4-[2-(methanesulfonamido)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 86269244
3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]aniline
CID 72695571

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The IUPAC name of 4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (CID 72549655) is 4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid.
What is the SMILES notation for 4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The canonical SMILES for 4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid is Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC2C(C(=O)O)C32)c1.
What is the InChIKey of 4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The InChIKey is UPDCYTSTBWSXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O7S/c1-17-12-22(34-10-5-11-37(3,32)33)13-18(2)25(17)20-7-4-6-19(14-20)16-35-21-8-9-23-24(15-21)36-28-26(23)27(28)29(30)31/h4,6-9,12-15,26-28H,5,10-11,16H2,1-3H3,(H,30,31).
What are the key properties of 4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid has a molecular weight of 522.62 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid is sourced from PubChem (CID 72549655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).