2-[3-[4-[[3-[2-chloro-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid

C28H29ClO7S — CID 71715271

IUPAC2-[3-[4-[[3-[2-chloro-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid
SMILESCS(=O)(=O)CCCOc1ccc(-c2cccc(COc3ccc(C4(CC(=O)O)COC4)cc3)c2)c(Cl)c1
InChIInChI=1S/C28H29ClO7S/c1-37(32,33)13-3-12-35-24-10-11-25(26(29)15-24)21-5-2-4-20(14-21)17-36-23-8-6-22(7-9-23)28(16-27(30)31)18-34-19-28/h2,4-11,14-15H,3,12-13,16-19H2,1H3,(H,30,31)
InChIKeyHWVDJYYKCVTJQP-UHFFFAOYSA-N
MW545.05 g/mol
LogP5.14
Rot. Bonds12

About 2-[3-[4-[[3-[2-chloro-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid

2-[3-[4-[[3-[2-chloro-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid (PubChem CID 71715271) has the molecular formula C28H29ClO7S and a molecular weight of 545.05 g/mol. Its IUPAC name is 2-[3-[4-[[3-[2-chloro-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[[3-[2-chloro-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid
PubChem CID71715271
Molecular FormulaC28H29ClO7S
Molecular Weight545.05 g/mol
Exact Mass544.13
IUPAC Name2-[3-[4-[[3-[2-chloro-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid
SMILESCS(=O)(=O)CCCOc1ccc(-c2cccc(COc3ccc(C4(CC(=O)O)COC4)cc3)c2)c(Cl)c1
InChIInChI=1S/C28H29ClO7S/c1-37(32,33)13-3-12-35-24-10-11-25(26(29)15-24)21-5-2-4-20(14-21)17-36-23-8-6-22(7-9-23)28(16-27(30)31)18-34-19-28/h2,4-11,14-15H,3,12-13,16-19H2,1H3,(H,30,31)
InChIKeyHWVDJYYKCVTJQP-UHFFFAOYSA-N
XLogP5.14
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.05
LogP ≤ 55.14
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

2-[3-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid
CID 71696726
2-methylpropan-2-ol;4-(3-methylsulfonylpropoxy)tricyclo[6.3.1.02,7]dodeca-1(11),2(7),3,5,8(12),9-hexaene
CID 67129345
methyl 2-[3-[4-[[3-[2-chloro-4-[(1,1-dioxothian-4-yl)methoxy]phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate
CID 86301611
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-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 72549655
2-[3-[4-[[4-[2-methoxyimino-2-(3-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid
CID 144798742
2-[3-[4-[[3-fluoro-5-(trifluoromethoxy)phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid
CID 71715836
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-[2-[4-(3-methylsulfonylpropoxy)phenyl]ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 141377354
2-[3-[4-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid
CID 71715893
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-[(3S)-6-[[3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
CID 66621525

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[3-[2-chloro-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid?
The IUPAC name of 2-[3-[4-[[3-[2-chloro-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid (CID 71715271) is 2-[3-[4-[[3-[2-chloro-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-[[3-[2-chloro-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid?
The canonical SMILES for 2-[3-[4-[[3-[2-chloro-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid is CS(=O)(=O)CCCOc1ccc(-c2cccc(COc3ccc(C4(CC(=O)O)COC4)cc3)c2)c(Cl)c1.
What is the InChIKey of 2-[3-[4-[[3-[2-chloro-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid?
The InChIKey is HWVDJYYKCVTJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClO7S/c1-37(32,33)13-3-12-35-24-10-11-25(26(29)15-24)21-5-2-4-20(14-21)17-36-23-8-6-22(7-9-23)28(16-27(30)31)18-34-19-28/h2,4-11,14-15H,3,12-13,16-19H2,1H3,(H,30,31).
What are the key properties of 2-[3-[4-[[3-[2-chloro-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid?
2-[3-[4-[[3-[2-chloro-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid has a molecular weight of 545.05 g/mol, XLogP of 5.14, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[3-[2-chloro-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid is sourced from PubChem (CID 71715271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).