3-[2-[3-[2,6-dimethyl-4-(2-methylsulfonylethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid

C29H32O6S — CID 118637931

IUPAC3-[2-[3-[2,6-dimethyl-4-(2-methylsulfonylethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid
SMILESCc1cc(OCCS(C)(=O)=O)cc(C)c1-c1cccc(C2CCc3cc(CCC(=O)O)ccc3O2)c1
InChIInChI=1S/C29H32O6S/c1-19-15-25(34-13-14-36(3,32)33)16-20(2)29(19)24-6-4-5-22(18-24)27-11-9-23-17-21(8-12-28(30)31)7-10-26(23)35-27/h4-7,10,15-18,27H,8-9,11-14H2,1-3H3,(H,30,31)
InChIKeySDOZXZQOUGWEMJ-UHFFFAOYSA-N
MW508.64 g/mol
LogP5.48
Rot. Bonds9

About 3-[2-[3-[2,6-dimethyl-4-(2-methylsulfonylethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid

3-[2-[3-[2,6-dimethyl-4-(2-methylsulfonylethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid (PubChem CID 118637931) has the molecular formula C29H32O6S and a molecular weight of 508.64 g/mol. Its IUPAC name is 3-[2-[3-[2,6-dimethyl-4-(2-methylsulfonylethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-[2,6-dimethyl-4-(2-methylsulfonylethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid
PubChem CID118637931
Molecular FormulaC29H32O6S
Molecular Weight508.64 g/mol
Exact Mass508.19
IUPAC Name3-[2-[3-[2,6-dimethyl-4-(2-methylsulfonylethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid
SMILESCc1cc(OCCS(C)(=O)=O)cc(C)c1-c1cccc(C2CCc3cc(CCC(=O)O)ccc3O2)c1
InChIInChI=1S/C29H32O6S/c1-19-15-25(34-13-14-36(3,32)33)16-20(2)29(19)24-6-4-5-22(18-24)27-11-9-23-17-21(8-12-28(30)31)7-10-26(23)35-27/h4-7,10,15-18,27H,8-9,11-14H2,1-3H3,(H,30,31)
InChIKeySDOZXZQOUGWEMJ-UHFFFAOYSA-N
XLogP5.48
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2S)-2-[3-(4-methoxy-2,6-dimethylphenyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]propanoic acid
CID 155132304
3-[2-[3-(2,6-dimethylphenyl)phenyl]-4-oxo-2,3-dihydrochromen-6-yl]propanoic acid
CID 90356896
3-[2-[3-(2,6-dimethylphenyl)phenyl]-4-oxo-2,3-dihydrochromen-6-yl]propanoic acid;ethane
CID 144688939
2-[(3S,8S)-3-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid
CID 71612897
3-[4-[[3-[4-[2-(dimethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid
CID 58903105
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-[3-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid
CID 71696726
2-[(3S,8S)-3-[3-[3-fluoro-2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid
CID 71613094
4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 72549655
3-[2-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid
CID 22744231
2-[(8S)-3-[5-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-fluorophenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid
CID 72695018
3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]aniline
CID 72695571

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[2,6-dimethyl-4-(2-methylsulfonylethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid?
The IUPAC name of 3-[2-[3-[2,6-dimethyl-4-(2-methylsulfonylethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid (CID 118637931) is 3-[2-[3-[2,6-dimethyl-4-(2-methylsulfonylethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid.
What is the SMILES notation for 3-[2-[3-[2,6-dimethyl-4-(2-methylsulfonylethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid?
The canonical SMILES for 3-[2-[3-[2,6-dimethyl-4-(2-methylsulfonylethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid is Cc1cc(OCCS(C)(=O)=O)cc(C)c1-c1cccc(C2CCc3cc(CCC(=O)O)ccc3O2)c1.
What is the InChIKey of 3-[2-[3-[2,6-dimethyl-4-(2-methylsulfonylethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid?
The InChIKey is SDOZXZQOUGWEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O6S/c1-19-15-25(34-13-14-36(3,32)33)16-20(2)29(19)24-6-4-5-22(18-24)27-11-9-23-17-21(8-12-28(30)31)7-10-26(23)35-27/h4-7,10,15-18,27H,8-9,11-14H2,1-3H3,(H,30,31).
What are the key properties of 3-[2-[3-[2,6-dimethyl-4-(2-methylsulfonylethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid?
3-[2-[3-[2,6-dimethyl-4-(2-methylsulfonylethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid has a molecular weight of 508.64 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[2,6-dimethyl-4-(2-methylsulfonylethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid is sourced from PubChem (CID 118637931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).