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

C33H35F3O5S — CID 57239174

IUPAC[1-[[4-phenyl-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]butyl]sulfanylmethyl]cyclopropyl] acetate
SMILESCC(=O)OC1(CSC(CCCc2ccccc2)c2ccc(OCCCOc3ccc(C(=O)C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C33H35F3O5S/c1-24(37)41-32(19-20-32)23-42-30(10-5-9-25-7-3-2-4-8-25)26-11-15-28(16-12-26)39-21-6-22-40-29-17-13-27(14-18-29)31(38)33(34,35)36/h2-4,7-8,11-18,30H,5-6,9-10,19-23H2,1H3
InChIKeySIKYOWKCDSMMPC-UHFFFAOYSA-N
MW600.70 g/mol
LogP8.17
Rot. Bonds16

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

[1-[[4-phenyl-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]butyl]sulfanylmethyl]cyclopropyl] acetate (PubChem CID 57239174) has the molecular formula C33H35F3O5S and a molecular weight of 600.70 g/mol. Its IUPAC name is [1-[[4-phenyl-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]butyl]sulfanylmethyl]cyclopropyl] acetate.

Molecular Properties

Compound Name[1-[[4-phenyl-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]butyl]sulfanylmethyl]cyclopropyl] acetate
PubChem CID57239174
Molecular FormulaC33H35F3O5S
Molecular Weight600.70 g/mol
Exact Mass600.22
IUPAC Name[1-[[4-phenyl-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]butyl]sulfanylmethyl]cyclopropyl] acetate
SMILESCC(=O)OC1(CSC(CCCc2ccccc2)c2ccc(OCCCOc3ccc(C(=O)C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C33H35F3O5S/c1-24(37)41-32(19-20-32)23-42-30(10-5-9-25-7-3-2-4-8-25)26-11-15-28(16-12-26)39-21-6-22-40-29-17-13-27(14-18-29)31(38)33(34,35)36/h2-4,7-8,11-18,30H,5-6,9-10,19-23H2,1H3
InChIKeySIKYOWKCDSMMPC-UHFFFAOYSA-N
XLogP8.17
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.70
LogP ≤ 58.17
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 [1-[[4-phenyl-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]butyl]sulfanylmethyl]cyclopropyl] acetate?
The IUPAC name of [1-[[4-phenyl-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]butyl]sulfanylmethyl]cyclopropyl] acetate (CID 57239174) is [1-[[4-phenyl-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]butyl]sulfanylmethyl]cyclopropyl] acetate.
What is the SMILES notation for [1-[[4-phenyl-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]butyl]sulfanylmethyl]cyclopropyl] acetate?
The canonical SMILES for [1-[[4-phenyl-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]butyl]sulfanylmethyl]cyclopropyl] acetate is CC(=O)OC1(CSC(CCCc2ccccc2)c2ccc(OCCCOc3ccc(C(=O)C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of [1-[[4-phenyl-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]butyl]sulfanylmethyl]cyclopropyl] acetate?
The InChIKey is SIKYOWKCDSMMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3O5S/c1-24(37)41-32(19-20-32)23-42-30(10-5-9-25-7-3-2-4-8-25)26-11-15-28(16-12-26)39-21-6-22-40-29-17-13-27(14-18-29)31(38)33(34,35)36/h2-4,7-8,11-18,30H,5-6,9-10,19-23H2,1H3.
What are the key properties of [1-[[4-phenyl-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]butyl]sulfanylmethyl]cyclopropyl] acetate?
[1-[[4-phenyl-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]butyl]sulfanylmethyl]cyclopropyl] acetate has a molecular weight of 600.70 g/mol, XLogP of 8.17, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-phenyl-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]butyl]sulfanylmethyl]cyclopropyl] acetate is sourced from PubChem (CID 57239174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).