2-[2-fluoro-4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]phenoxy]acetic acid

C26H28FNO6S — CID 155550483

IUPAC2-[2-fluoro-4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]phenoxy]acetic acid
SMILESCc1cc(OCCCS(C)(=O)=O)ccc1-c1cccc(CNc2ccc(OCC(=O)O)c(F)c2)c1
InChIInChI=1S/C26H28FNO6S/c1-18-13-22(33-11-4-12-35(2,31)32)8-9-23(18)20-6-3-5-19(14-20)16-28-21-7-10-25(24(27)15-21)34-17-26(29)30/h3,5-10,13-15,28H,4,11-12,16-17H2,1-2H3,(H,29,30)
InChIKeyHHDGORPGLJTRKR-UHFFFAOYSA-N
MW501.58 g/mol
LogP4.69
Rot. Bonds12

About 2-[2-fluoro-4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]phenoxy]acetic acid

2-[2-fluoro-4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]phenoxy]acetic acid (PubChem CID 155550483) has the molecular formula C26H28FNO6S and a molecular weight of 501.58 g/mol. Its IUPAC name is 2-[2-fluoro-4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]phenoxy]acetic acid
PubChem CID155550483
Molecular FormulaC26H28FNO6S
Molecular Weight501.58 g/mol
Exact Mass501.16
IUPAC Name2-[2-fluoro-4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]phenoxy]acetic acid
SMILESCc1cc(OCCCS(C)(=O)=O)ccc1-c1cccc(CNc2ccc(OCC(=O)O)c(F)c2)c1
InChIInChI=1S/C26H28FNO6S/c1-18-13-22(33-11-4-12-35(2,31)32)8-9-23(18)20-6-3-5-19(14-20)16-28-21-7-10-25(24(27)15-21)34-17-26(29)30/h3,5-10,13-15,28H,4,11-12,16-17H2,1-2H3,(H,29,30)
InChIKeyHHDGORPGLJTRKR-UHFFFAOYSA-N
XLogP4.69
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]phenoxy]acetic acid?
The IUPAC name of 2-[2-fluoro-4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]phenoxy]acetic acid (CID 155550483) is 2-[2-fluoro-4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-fluoro-4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]phenoxy]acetic acid?
The canonical SMILES for 2-[2-fluoro-4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]phenoxy]acetic acid is Cc1cc(OCCCS(C)(=O)=O)ccc1-c1cccc(CNc2ccc(OCC(=O)O)c(F)c2)c1.
What is the InChIKey of 2-[2-fluoro-4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]phenoxy]acetic acid?
The InChIKey is HHDGORPGLJTRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO6S/c1-18-13-22(33-11-4-12-35(2,31)32)8-9-23(18)20-6-3-5-19(14-20)16-28-21-7-10-25(24(27)15-21)34-17-26(29)30/h3,5-10,13-15,28H,4,11-12,16-17H2,1-2H3,(H,29,30).
What are the key properties of 2-[2-fluoro-4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]phenoxy]acetic acid?
2-[2-fluoro-4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]phenoxy]acetic acid has a molecular weight of 501.58 g/mol, XLogP of 4.69, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]phenoxy]acetic acid is sourced from PubChem (CID 155550483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).