2-[4-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]phenoxy]acetic acid

C27H27FO5S — CID 19106803

IUPAC2-[4-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]phenoxy]acetic acid
SMILESCOC1(c2cc(F)cc(Sc3ccc(Cc4ccc(OCC(=O)O)cc4)cc3)c2)CCOCC1
InChIInChI=1S/C27H27FO5S/c1-31-27(10-12-32-13-11-27)21-15-22(28)17-25(16-21)34-24-8-4-20(5-9-24)14-19-2-6-23(7-3-19)33-18-26(29)30/h2-9,15-17H,10-14,18H2,1H3,(H,29,30)
InChIKeyJIZJMBJUSHKRDV-UHFFFAOYSA-N
MW482.57 g/mol
LogP5.68
Rot. Bonds9

About 2-[4-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]phenoxy]acetic acid

2-[4-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]phenoxy]acetic acid (PubChem CID 19106803) has the molecular formula C27H27FO5S and a molecular weight of 482.57 g/mol. Its IUPAC name is 2-[4-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]phenoxy]acetic acid
PubChem CID19106803
Molecular FormulaC27H27FO5S
Molecular Weight482.57 g/mol
Exact Mass482.16
IUPAC Name2-[4-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]phenoxy]acetic acid
SMILESCOC1(c2cc(F)cc(Sc3ccc(Cc4ccc(OCC(=O)O)cc4)cc3)c2)CCOCC1
InChIInChI=1S/C27H27FO5S/c1-31-27(10-12-32-13-11-27)21-15-22(28)17-25(16-21)34-24-8-4-20(5-9-24)14-19-2-6-23(7-3-19)33-18-26(29)30/h2-9,15-17H,10-14,18H2,1H3,(H,29,30)
InChIKeyJIZJMBJUSHKRDV-UHFFFAOYSA-N
XLogP5.68
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.57
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]phenoxy]acetic acid (CID 19106803) is 2-[4-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]phenoxy]acetic acid is COC1(c2cc(F)cc(Sc3ccc(Cc4ccc(OCC(=O)O)cc4)cc3)c2)CCOCC1.
What is the InChIKey of 2-[4-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]phenoxy]acetic acid?
The InChIKey is JIZJMBJUSHKRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FO5S/c1-31-27(10-12-32-13-11-27)21-15-22(28)17-25(16-21)34-24-8-4-20(5-9-24)14-19-2-6-23(7-3-19)33-18-26(29)30/h2-9,15-17H,10-14,18H2,1H3,(H,29,30).
What are the key properties of 2-[4-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]phenoxy]acetic acid?
2-[4-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]phenoxy]acetic acid has a molecular weight of 482.57 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 19106803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).