methyl 2-[1-[[4-phenyl-4-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]butyl]sulfanylmethyl]cyclopropyl]acetate

C34H37F3O5S — CID 54375200

IUPACmethyl 2-[1-[[4-phenyl-4-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]butyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCCCC(c2ccccc2)c2ccc(OCCCOc3ccc(C(=O)C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C34H37F3O5S/c1-40-31(38)23-33(18-19-33)24-43-22-5-9-30(25-7-3-2-4-8-25)26-10-14-28(15-11-26)41-20-6-21-42-29-16-12-27(13-17-29)32(39)34(35,36)37/h2-4,7-8,10-17,30H,5-6,9,18-24H2,1H3
InChIKeyUVZRXLXDBNTPRW-UHFFFAOYSA-N
MW614.73 g/mol
LogP8.27
Rot. Bonds17

About methyl 2-[1-[[4-phenyl-4-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]butyl]sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[[4-phenyl-4-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]butyl]sulfanylmethyl]cyclopropyl]acetate (PubChem CID 54375200) has the molecular formula C34H37F3O5S and a molecular weight of 614.73 g/mol. Its IUPAC name is methyl 2-[1-[[4-phenyl-4-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]butyl]sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[4-phenyl-4-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]butyl]sulfanylmethyl]cyclopropyl]acetate
PubChem CID54375200
Molecular FormulaC34H37F3O5S
Molecular Weight614.73 g/mol
Exact Mass614.23
IUPAC Namemethyl 2-[1-[[4-phenyl-4-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]butyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCCCC(c2ccccc2)c2ccc(OCCCOc3ccc(C(=O)C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C34H37F3O5S/c1-40-31(38)23-33(18-19-33)24-43-22-5-9-30(25-7-3-2-4-8-25)26-10-14-28(15-11-26)41-20-6-21-42-29-16-12-27(13-17-29)32(39)34(35,36)37/h2-4,7-8,10-17,30H,5-6,9,18-24H2,1H3
InChIKeyUVZRXLXDBNTPRW-UHFFFAOYSA-N
XLogP8.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.73
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 2-[1-[[4-phenyl-4-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]butyl]sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[[4-phenyl-4-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]butyl]sulfanylmethyl]cyclopropyl]acetate (CID 54375200) is methyl 2-[1-[[4-phenyl-4-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]butyl]sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[[4-phenyl-4-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]butyl]sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[[4-phenyl-4-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]butyl]sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSCCCC(c2ccccc2)c2ccc(OCCCOc3ccc(C(=O)C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of methyl 2-[1-[[4-phenyl-4-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]butyl]sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is UVZRXLXDBNTPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3O5S/c1-40-31(38)23-33(18-19-33)24-43-22-5-9-30(25-7-3-2-4-8-25)26-10-14-28(15-11-26)41-20-6-21-42-29-16-12-27(13-17-29)32(39)34(35,36)37/h2-4,7-8,10-17,30H,5-6,9,18-24H2,1H3.
What are the key properties of methyl 2-[1-[[4-phenyl-4-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]butyl]sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[[4-phenyl-4-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]butyl]sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 614.73 g/mol, XLogP of 8.27, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[4-phenyl-4-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]butyl]sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 54375200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).