2-[4-[[2-fluoro-5-[4-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]-2-methylphenyl]cyclopropane-1-carboxylic acid

C28H30FNO6S — CID 123320266

IUPAC2-[4-[[2-fluoro-5-[4-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]-2-methylphenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(OCCCS(C)(=O)=O)ncc1-c1ccc(F)c(COc2ccc(C3CC3C(=O)O)c(C)c2)c1
InChIInChI=1S/C28H30FNO6S/c1-17-11-21(6-7-22(17)23-14-24(23)28(31)32)36-16-20-13-19(5-8-26(20)29)25-15-30-27(12-18(25)2)35-9-4-10-37(3,33)34/h5-8,11-13,15,23-24H,4,9-10,14,16H2,1-3H3,(H,31,32)
InChIKeyVAWFOBANLQSKAV-UHFFFAOYSA-N
MW527.61 g/mol
LogP5.09
Rot. Bonds11

About 2-[4-[[2-fluoro-5-[4-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]-2-methylphenyl]cyclopropane-1-carboxylic acid

2-[4-[[2-fluoro-5-[4-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]-2-methylphenyl]cyclopropane-1-carboxylic acid (PubChem CID 123320266) has the molecular formula C28H30FNO6S and a molecular weight of 527.61 g/mol. Its IUPAC name is 2-[4-[[2-fluoro-5-[4-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]-2-methylphenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[2-fluoro-5-[4-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]-2-methylphenyl]cyclopropane-1-carboxylic acid
PubChem CID123320266
Molecular FormulaC28H30FNO6S
Molecular Weight527.61 g/mol
Exact Mass527.18
IUPAC Name2-[4-[[2-fluoro-5-[4-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]-2-methylphenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(OCCCS(C)(=O)=O)ncc1-c1ccc(F)c(COc2ccc(C3CC3C(=O)O)c(C)c2)c1
InChIInChI=1S/C28H30FNO6S/c1-17-11-21(6-7-22(17)23-14-24(23)28(31)32)36-16-20-13-19(5-8-26(20)29)25-15-30-27(12-18(25)2)35-9-4-10-37(3,33)34/h5-8,11-13,15,23-24H,4,9-10,14,16H2,1-3H3,(H,31,32)
InChIKeyVAWFOBANLQSKAV-UHFFFAOYSA-N
XLogP5.09
TPSA102.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.61
LogP ≤ 55.09
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-[4-[[2-fluoro-5-[4-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]-2-methylphenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[4-[[2-fluoro-5-[4-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]-2-methylphenyl]cyclopropane-1-carboxylic acid (CID 123320266) is 2-[4-[[2-fluoro-5-[4-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]-2-methylphenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[4-[[2-fluoro-5-[4-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]-2-methylphenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[4-[[2-fluoro-5-[4-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]-2-methylphenyl]cyclopropane-1-carboxylic acid is Cc1cc(OCCCS(C)(=O)=O)ncc1-c1ccc(F)c(COc2ccc(C3CC3C(=O)O)c(C)c2)c1.
What is the InChIKey of 2-[4-[[2-fluoro-5-[4-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]-2-methylphenyl]cyclopropane-1-carboxylic acid?
The InChIKey is VAWFOBANLQSKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FNO6S/c1-17-11-21(6-7-22(17)23-14-24(23)28(31)32)36-16-20-13-19(5-8-26(20)29)25-15-30-27(12-18(25)2)35-9-4-10-37(3,33)34/h5-8,11-13,15,23-24H,4,9-10,14,16H2,1-3H3,(H,31,32).
What are the key properties of 2-[4-[[2-fluoro-5-[4-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]-2-methylphenyl]cyclopropane-1-carboxylic acid?
2-[4-[[2-fluoro-5-[4-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]-2-methylphenyl]cyclopropane-1-carboxylic acid has a molecular weight of 527.61 g/mol, XLogP of 5.09, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-fluoro-5-[4-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]-2-methylphenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 123320266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).