2-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]-2-fluorophenoxy]acetic acid

C27H30FNO6S — CID 146763588

IUPAC2-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]-2-fluorophenoxy]acetic acid
SMILESCc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(CNc2ccc(OCC(=O)O)c(F)c2)c1
InChIInChI=1S/C27H30FNO6S/c1-18-12-23(34-10-5-11-36(3,32)33)13-19(2)27(18)21-7-4-6-20(14-21)16-29-22-8-9-25(24(28)15-22)35-17-26(30)31/h4,6-9,12-15,29H,5,10-11,16-17H2,1-3H3,(H,30,31)
InChIKeyRPZVGUSFOZNYRM-UHFFFAOYSA-N
MW515.60 g/mol
LogP5.00
Rot. Bonds12

About 2-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]-2-fluorophenoxy]acetic acid

2-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]-2-fluorophenoxy]acetic acid (PubChem CID 146763588) has the molecular formula C27H30FNO6S and a molecular weight of 515.60 g/mol. Its IUPAC name is 2-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]-2-fluorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]-2-fluorophenoxy]acetic acid
PubChem CID146763588
Molecular FormulaC27H30FNO6S
Molecular Weight515.60 g/mol
Exact Mass515.18
IUPAC Name2-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]-2-fluorophenoxy]acetic acid
SMILESCc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(CNc2ccc(OCC(=O)O)c(F)c2)c1
InChIInChI=1S/C27H30FNO6S/c1-18-12-23(34-10-5-11-36(3,32)33)13-19(2)27(18)21-7-4-6-20(14-21)16-29-22-8-9-25(24(28)15-22)35-17-26(30)31/h4,6-9,12-15,29H,5,10-11,16-17H2,1-3H3,(H,30,31)
InChIKeyRPZVGUSFOZNYRM-UHFFFAOYSA-N
XLogP5.00
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.60
LogP ≤ 55.00
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-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]-2-fluorophenoxy]acetic acid?
The IUPAC name of 2-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]-2-fluorophenoxy]acetic acid (CID 146763588) is 2-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]-2-fluorophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]-2-fluorophenoxy]acetic acid?
The canonical SMILES for 2-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]-2-fluorophenoxy]acetic acid is Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(CNc2ccc(OCC(=O)O)c(F)c2)c1.
What is the InChIKey of 2-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]-2-fluorophenoxy]acetic acid?
The InChIKey is RPZVGUSFOZNYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO6S/c1-18-12-23(34-10-5-11-36(3,32)33)13-19(2)27(18)21-7-4-6-20(14-21)16-29-22-8-9-25(24(28)15-22)35-17-26(30)31/h4,6-9,12-15,29H,5,10-11,16-17H2,1-3H3,(H,30,31).
What are the key properties of 2-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]-2-fluorophenoxy]acetic acid?
2-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]-2-fluorophenoxy]acetic acid has a molecular weight of 515.60 g/mol, XLogP of 5.00, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]-2-fluorophenoxy]acetic acid is sourced from PubChem (CID 146763588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).