3-[1-[4-[3-[2-fluoro-4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid

C30H30F4O5S — CID 19382507

IUPAC3-[1-[4-[3-[2-fluoro-4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid
SMILESO=C(O)CCSC(CCCc1ccccc1)c1ccc(OCCCOc2ccc(C(=O)C(F)(F)F)cc2F)cc1
InChIInChI=1S/C30H30F4O5S/c31-25-20-23(29(37)30(32,33)34)12-15-26(25)39-18-5-17-38-24-13-10-22(11-14-24)27(40-19-16-28(35)36)9-4-8-21-6-2-1-3-7-21/h1-3,6-7,10-15,20,27H,4-5,8-9,16-19H2,(H,35,36)
InChIKeyCMMHSXMRRWYJKA-UHFFFAOYSA-N
MW578.62 g/mol
LogP7.69
Rot. Bonds16

About 3-[1-[4-[3-[2-fluoro-4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid

3-[1-[4-[3-[2-fluoro-4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid (PubChem CID 19382507) has the molecular formula C30H30F4O5S and a molecular weight of 578.62 g/mol. Its IUPAC name is 3-[1-[4-[3-[2-fluoro-4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[1-[4-[3-[2-fluoro-4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid
PubChem CID19382507
Molecular FormulaC30H30F4O5S
Molecular Weight578.62 g/mol
Exact Mass578.18
IUPAC Name3-[1-[4-[3-[2-fluoro-4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid
SMILESO=C(O)CCSC(CCCc1ccccc1)c1ccc(OCCCOc2ccc(C(=O)C(F)(F)F)cc2F)cc1
InChIInChI=1S/C30H30F4O5S/c31-25-20-23(29(37)30(32,33)34)12-15-26(25)39-18-5-17-38-24-13-10-22(11-14-24)27(40-19-16-28(35)36)9-4-8-21-6-2-1-3-7-21/h1-3,6-7,10-15,20,27H,4-5,8-9,16-19H2,(H,35,36)
InChIKeyCMMHSXMRRWYJKA-UHFFFAOYSA-N
XLogP7.69
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.62
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[1-[4-[3-[2-fluoro-4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid?
The IUPAC name of 3-[1-[4-[3-[2-fluoro-4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid (CID 19382507) is 3-[1-[4-[3-[2-fluoro-4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[1-[4-[3-[2-fluoro-4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[1-[4-[3-[2-fluoro-4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid is O=C(O)CCSC(CCCc1ccccc1)c1ccc(OCCCOc2ccc(C(=O)C(F)(F)F)cc2F)cc1.
What is the InChIKey of 3-[1-[4-[3-[2-fluoro-4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid?
The InChIKey is CMMHSXMRRWYJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F4O5S/c31-25-20-23(29(37)30(32,33)34)12-15-26(25)39-18-5-17-38-24-13-10-22(11-14-24)27(40-19-16-28(35)36)9-4-8-21-6-2-1-3-7-21/h1-3,6-7,10-15,20,27H,4-5,8-9,16-19H2,(H,35,36).
What are the key properties of 3-[1-[4-[3-[2-fluoro-4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid?
3-[1-[4-[3-[2-fluoro-4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid has a molecular weight of 578.62 g/mol, XLogP of 7.69, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[3-[2-fluoro-4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid is sourced from PubChem (CID 19382507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).