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

C30H31F3O5S — CID 19382503

IUPAC3-[4-phenyl-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]butyl]sulfanylpropanoic acid
SMILESO=C(O)CCSC(CCCc1ccccc1)c1ccc(OCCCOc2ccc(C(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H31F3O5S/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)
InChIKeyPIFFDRUKPHYQIP-UHFFFAOYSA-N
MW560.63 g/mol
LogP7.55
Rot. Bonds16

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

3-[4-phenyl-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]butyl]sulfanylpropanoic acid (PubChem CID 19382503) has the molecular formula C30H31F3O5S and a molecular weight of 560.63 g/mol. Its IUPAC name is 3-[4-phenyl-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]butyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[4-phenyl-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]butyl]sulfanylpropanoic acid
PubChem CID19382503
Molecular FormulaC30H31F3O5S
Molecular Weight560.63 g/mol
Exact Mass560.18
IUPAC Name3-[4-phenyl-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]butyl]sulfanylpropanoic acid
SMILESO=C(O)CCSC(CCCc1ccccc1)c1ccc(OCCCOc2ccc(C(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H31F3O5S/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)
InChIKeyPIFFDRUKPHYQIP-UHFFFAOYSA-N
XLogP7.55
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.63
LogP ≤ 57.55
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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Related Compounds

4-(4-phenoxybenzoyl)benzoic Acid
CID 10087225
4-[4-Benzyloxy)benzoyl]benzoic acid
CID 11616925
3-[(5-Acetyl-2-methoxybenzyl)sulfanyl]propanoic acid
CID 661152
BAY-x-7195
CID 6442328
(E)-3-(4-(4-phenoxybenzoyl)phenyl)acrylic acid
CID 11501077
(3-Fluoro-4-(4-phenoxybenzoyl)phenyl)acetic acid
CID 11530398
4-(4-Phenoxybenzoyl)phenylacetic acid
CID 11695657
(S)-3-{4-[3-(4-Benzoyl-phenoxy)-propoxy]-phenyl}-2-methoxy-propionic acid
CID 10226233
{4-[4-(4-Oxalyl-phenoxymethyl)-benzyloxy]-phenyl}-oxo-acetic acid
CID 10252345
11-Benzylsulfanyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
CID 10473838
2-(4-(2-(4-Butyrylphenoxy)-3-(4-(trifluoromethyl)phenoxy)propylthio)-2-methylphenoxy)acetic acid
CID 11421645
4-{2-Oxo-3-[4-(4-phenyl-butylsulfanyl)-phenoxy]-propoxy}-benzoic acid
CID 44320336

Frequently Asked Questions

What is the IUPAC name of 3-[4-phenyl-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]butyl]sulfanylpropanoic acid?
The IUPAC name of 3-[4-phenyl-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]butyl]sulfanylpropanoic acid (CID 19382503) is 3-[4-phenyl-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]butyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[4-phenyl-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]butyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[4-phenyl-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]butyl]sulfanylpropanoic acid is O=C(O)CCSC(CCCc1ccccc1)c1ccc(OCCCOc2ccc(C(=O)C(F)(F)F)cc2)cc1.
What is the InChIKey of 3-[4-phenyl-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]butyl]sulfanylpropanoic acid?
The InChIKey is PIFFDRUKPHYQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3O5S/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)phenoxy]propoxy]phenyl]butyl]sulfanylpropanoic acid?
3-[4-phenyl-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]butyl]sulfanylpropanoic acid has a molecular weight of 560.63 g/mol, XLogP of 7.55, 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)phenoxy]propoxy]phenyl]butyl]sulfanylpropanoic acid is sourced from PubChem (CID 19382503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).