2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-methoxyethyl)amino]acetic acid

C26H25F2NO5S — CID 86281058

IUPAC2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)cc3SC)cc2)c1
InChIInChI=1S/C26H25F2NO5S/c1-33-11-10-29(15-25(30)31)26(32)19-5-3-4-17(12-19)16-34-20-8-6-18(7-9-20)21-13-22(27)23(28)14-24(21)35-2/h3-9,12-14H,10-11,15-16H2,1-2H3,(H,30,31)
InChIKeyPKUHWQZAYWANCE-UHFFFAOYSA-N
MW501.55 g/mol
LogP5.11
Rot. Bonds11

About 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-methoxyethyl)amino]acetic acid

2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-methoxyethyl)amino]acetic acid (PubChem CID 86281058) has the molecular formula C26H25F2NO5S and a molecular weight of 501.55 g/mol. Its IUPAC name is 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-methoxyethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-methoxyethyl)amino]acetic acid
PubChem CID86281058
Molecular FormulaC26H25F2NO5S
Molecular Weight501.55 g/mol
Exact Mass501.14
IUPAC Name2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)cc3SC)cc2)c1
InChIInChI=1S/C26H25F2NO5S/c1-33-11-10-29(15-25(30)31)26(32)19-5-3-4-17(12-19)16-34-20-8-6-18(7-9-20)21-13-22(27)23(28)14-24(21)35-2/h3-9,12-14H,10-11,15-16H2,1-2H3,(H,30,31)
InChIKeyPKUHWQZAYWANCE-UHFFFAOYSA-N
XLogP5.11
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-methoxyethyl)amino]acetic acid?
The IUPAC name of 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-methoxyethyl)amino]acetic acid (CID 86281058) is 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-methoxyethyl)amino]acetic acid.
What is the SMILES notation for 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-methoxyethyl)amino]acetic acid?
The canonical SMILES for 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-methoxyethyl)amino]acetic acid is COCCN(CC(=O)O)C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)cc3SC)cc2)c1.
What is the InChIKey of 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-methoxyethyl)amino]acetic acid?
The InChIKey is PKUHWQZAYWANCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2NO5S/c1-33-11-10-29(15-25(30)31)26(32)19-5-3-4-17(12-19)16-34-20-8-6-18(7-9-20)21-13-22(27)23(28)14-24(21)35-2/h3-9,12-14H,10-11,15-16H2,1-2H3,(H,30,31).
What are the key properties of 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-methoxyethyl)amino]acetic acid?
2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-methoxyethyl)amino]acetic acid has a molecular weight of 501.55 g/mol, XLogP of 5.11, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-methoxyethyl)amino]acetic acid is sourced from PubChem (CID 86281058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).