3-[4-phenyl-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenyl]sulfanylpropoxy]phenyl]butyl]sulfanylpropanoic acid

C30H31F3O4S2 — CID 19382514

IUPAC3-[4-phenyl-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenyl]sulfanylpropoxy]phenyl]butyl]sulfanylpropanoic acid
SMILESO=C(O)CCSC(CCCc1ccccc1)c1ccc(OCCCSc2ccc(C(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H31F3O4S2/c31-30(32,33)29(36)24-12-16-26(17-13-24)38-20-5-19-37-25-14-10-23(11-15-25)27(39-21-18-28(34)35)9-4-8-22-6-2-1-3-7-22/h1-3,6-7,10-17,27H,4-5,8-9,18-21H2,(H,34,35)
InChIKeyALCHQMAJMWOWLU-UHFFFAOYSA-N
MW576.70 g/mol
LogP8.26
Rot. Bonds16

About 3-[4-phenyl-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenyl]sulfanylpropoxy]phenyl]butyl]sulfanylpropanoic acid

3-[4-phenyl-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenyl]sulfanylpropoxy]phenyl]butyl]sulfanylpropanoic acid (PubChem CID 19382514) has the molecular formula C30H31F3O4S2 and a molecular weight of 576.70 g/mol. Its IUPAC name is 3-[4-phenyl-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenyl]sulfanylpropoxy]phenyl]butyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[4-phenyl-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenyl]sulfanylpropoxy]phenyl]butyl]sulfanylpropanoic acid
PubChem CID19382514
Molecular FormulaC30H31F3O4S2
Molecular Weight576.70 g/mol
Exact Mass576.16
IUPAC Name3-[4-phenyl-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenyl]sulfanylpropoxy]phenyl]butyl]sulfanylpropanoic acid
SMILESO=C(O)CCSC(CCCc1ccccc1)c1ccc(OCCCSc2ccc(C(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H31F3O4S2/c31-30(32,33)29(36)24-12-16-26(17-13-24)38-20-5-19-37-25-14-10-23(11-15-25)27(39-21-18-28(34)35)9-4-8-22-6-2-1-3-7-22/h1-3,6-7,10-17,27H,4-5,8-9,18-21H2,(H,34,35)
InChIKeyALCHQMAJMWOWLU-UHFFFAOYSA-N
XLogP8.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.70
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[4-phenyl-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenyl]sulfanylpropoxy]phenyl]butyl]sulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-phenyl-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenyl]sulfanylpropoxy]phenyl]butyl]sulfanylpropanoic acid?
The IUPAC name of 3-[4-phenyl-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenyl]sulfanylpropoxy]phenyl]butyl]sulfanylpropanoic acid (CID 19382514) is 3-[4-phenyl-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenyl]sulfanylpropoxy]phenyl]butyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[4-phenyl-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenyl]sulfanylpropoxy]phenyl]butyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[4-phenyl-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenyl]sulfanylpropoxy]phenyl]butyl]sulfanylpropanoic acid is O=C(O)CCSC(CCCc1ccccc1)c1ccc(OCCCSc2ccc(C(=O)C(F)(F)F)cc2)cc1.
What is the InChIKey of 3-[4-phenyl-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenyl]sulfanylpropoxy]phenyl]butyl]sulfanylpropanoic acid?
The InChIKey is ALCHQMAJMWOWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3O4S2/c31-30(32,33)29(36)24-12-16-26(17-13-24)38-20-5-19-37-25-14-10-23(11-15-25)27(39-21-18-28(34)35)9-4-8-22-6-2-1-3-7-22/h1-3,6-7,10-17,27H,4-5,8-9,18-21H2,(H,34,35).
What are the key properties of 3-[4-phenyl-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenyl]sulfanylpropoxy]phenyl]butyl]sulfanylpropanoic acid?
3-[4-phenyl-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenyl]sulfanylpropoxy]phenyl]butyl]sulfanylpropanoic acid has a molecular weight of 576.70 g/mol, XLogP of 8.26, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-phenyl-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenyl]sulfanylpropoxy]phenyl]butyl]sulfanylpropanoic acid is sourced from PubChem (CID 19382514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).