2-[3-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid

C30H34O7S — CID 71696726

IUPAC2-[3-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid
SMILESCc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc(C3(CC(=O)O)COC3)cc2)c1
InChIInChI=1S/C30H34O7S/c1-21-14-27(36-12-5-13-38(3,33)34)15-22(2)29(21)24-7-4-6-23(16-24)18-37-26-10-8-25(9-11-26)30(17-28(31)32)19-35-20-30/h4,6-11,14-16H,5,12-13,17-20H2,1-3H3,(H,31,32)
InChIKeyHFPZOBZRBCFVBX-UHFFFAOYSA-N
MW538.66 g/mol
LogP5.11
Rot. Bonds12

About 2-[3-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid

2-[3-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid (PubChem CID 71696726) has the molecular formula C30H34O7S and a molecular weight of 538.66 g/mol. Its IUPAC name is 2-[3-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid
PubChem CID71696726
Molecular FormulaC30H34O7S
Molecular Weight538.66 g/mol
Exact Mass538.20
IUPAC Name2-[3-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid
SMILESCc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc(C3(CC(=O)O)COC3)cc2)c1
InChIInChI=1S/C30H34O7S/c1-21-14-27(36-12-5-13-38(3,33)34)15-22(2)29(21)24-7-4-6-23(16-24)18-37-26-10-8-25(9-11-26)30(17-28(31)32)19-35-20-30/h4,6-11,14-16H,5,12-13,17-20H2,1-3H3,(H,31,32)
InChIKeyHFPZOBZRBCFVBX-UHFFFAOYSA-N
XLogP5.11
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.66
LogP ≤ 55.11
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid?
The IUPAC name of 2-[3-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid (CID 71696726) is 2-[3-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid?
The canonical SMILES for 2-[3-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid is Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc(C3(CC(=O)O)COC3)cc2)c1.
What is the InChIKey of 2-[3-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid?
The InChIKey is HFPZOBZRBCFVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O7S/c1-21-14-27(36-12-5-13-38(3,33)34)15-22(2)29(21)24-7-4-6-23(16-24)18-37-26-10-8-25(9-11-26)30(17-28(31)32)19-35-20-30/h4,6-11,14-16H,5,12-13,17-20H2,1-3H3,(H,31,32).
What are the key properties of 2-[3-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid?
2-[3-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid has a molecular weight of 538.66 g/mol, XLogP of 5.11, 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-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid is sourced from PubChem (CID 71696726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).