2-[5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-3-methylidene-1,2-dihydroinden-1-yl]acetic acid

C31H34O6S — CID 91663309

IUPAC2-[5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-3-methylidene-1,2-dihydroinden-1-yl]acetic acid
SMILESC=C1CC(CC(=O)O)c2ccc(OCc3cccc(-c4c(C)cc(OCCCS(C)(=O)=O)cc4C)c3)cc21
InChIInChI=1S/C31H34O6S/c1-20-13-25(17-30(32)33)28-10-9-26(18-29(20)28)37-19-23-7-5-8-24(16-23)31-21(2)14-27(15-22(31)3)36-11-6-12-38(4,34)35/h5,7-10,14-16,18,25H,1,6,11-13,17,19H2,2-4H3,(H,32,33)
InChIKeyCMDLUUDIIWUXBL-UHFFFAOYSA-N
MW534.67 g/mol
LogP6.34
Rot. Bonds11

About 2-[5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-3-methylidene-1,2-dihydroinden-1-yl]acetic acid

2-[5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-3-methylidene-1,2-dihydroinden-1-yl]acetic acid (PubChem CID 91663309) has the molecular formula C31H34O6S and a molecular weight of 534.67 g/mol. Its IUPAC name is 2-[5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-3-methylidene-1,2-dihydroinden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-3-methylidene-1,2-dihydroinden-1-yl]acetic acid
PubChem CID91663309
Molecular FormulaC31H34O6S
Molecular Weight534.67 g/mol
Exact Mass534.21
IUPAC Name2-[5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-3-methylidene-1,2-dihydroinden-1-yl]acetic acid
SMILESC=C1CC(CC(=O)O)c2ccc(OCc3cccc(-c4c(C)cc(OCCCS(C)(=O)=O)cc4C)c3)cc21
InChIInChI=1S/C31H34O6S/c1-20-13-25(17-30(32)33)28-10-9-26(18-29(20)28)37-19-23-7-5-8-24(16-23)31-21(2)14-27(15-22(31)3)36-11-6-12-38(4,34)35/h5,7-10,14-16,18,25H,1,6,11-13,17,19H2,2-4H3,(H,32,33)
InChIKeyCMDLUUDIIWUXBL-UHFFFAOYSA-N
XLogP6.34
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.67
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-3-methylidene-1,2-dihydroinden-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[6-[[3-[4-[3-(dimethylsulfamoyl)propoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 86269038
4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 72549655
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-[2-(methanesulfonamido)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 86269244
2-[6-[[3-[2-(hydroxymethyl)-6-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid
CID 121471794
2-[(3S)-6-[[3-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 163527218
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-[6-[[3-[4-(3-ethylsulfonylpropoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid
CID 121471804
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-[6-[[3-[2,6-dimethyl-4-[3-(2-oxo-1,3-oxazolidin-3-yl)propoxy]phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 118054454
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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-3-methylidene-1,2-dihydroinden-1-yl]acetic acid?
The IUPAC name of 2-[5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-3-methylidene-1,2-dihydroinden-1-yl]acetic acid (CID 91663309) is 2-[5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-3-methylidene-1,2-dihydroinden-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-3-methylidene-1,2-dihydroinden-1-yl]acetic acid?
The canonical SMILES for 2-[5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-3-methylidene-1,2-dihydroinden-1-yl]acetic acid is C=C1CC(CC(=O)O)c2ccc(OCc3cccc(-c4c(C)cc(OCCCS(C)(=O)=O)cc4C)c3)cc21.
What is the InChIKey of 2-[5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-3-methylidene-1,2-dihydroinden-1-yl]acetic acid?
The InChIKey is CMDLUUDIIWUXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34O6S/c1-20-13-25(17-30(32)33)28-10-9-26(18-29(20)28)37-19-23-7-5-8-24(16-23)31-21(2)14-27(15-22(31)3)36-11-6-12-38(4,34)35/h5,7-10,14-16,18,25H,1,6,11-13,17,19H2,2-4H3,(H,32,33).
What are the key properties of 2-[5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-3-methylidene-1,2-dihydroinden-1-yl]acetic acid?
2-[5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-3-methylidene-1,2-dihydroinden-1-yl]acetic acid has a molecular weight of 534.67 g/mol, XLogP of 6.34, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-3-methylidene-1,2-dihydroinden-1-yl]acetic acid is sourced from PubChem (CID 91663309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).