[(3R,4S)-1-[(4-methoxyphenyl)methoxy]-4-methylhex-5-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C25H29F3O5 — CID 23248217

IUPAC[(3R,4S)-1-[(4-methoxyphenyl)methoxy]-4-methylhex-5-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=C[C@H](C)[C@@H](CCOCc1ccc(OC)cc1)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C25H29F3O5/c1-5-18(2)22(15-16-32-17-19-11-13-21(30-3)14-12-19)33-23(29)24(31-4,25(26,27)28)20-9-7-6-8-10-20/h5-14,18,22H,1,15-17H2,2-4H3/t18-,22+,24-/m0/s1
InChIKeyWOFFSOCJVQUELW-ANJVHQHFSA-N
MW466.50 g/mol
LogP5.44
Rot. Bonds12

About [(3R,4S)-1-[(4-methoxyphenyl)methoxy]-4-methylhex-5-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(3R,4S)-1-[(4-methoxyphenyl)methoxy]-4-methylhex-5-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 23248217) has the molecular formula C25H29F3O5 and a molecular weight of 466.50 g/mol. Its IUPAC name is [(3R,4S)-1-[(4-methoxyphenyl)methoxy]-4-methylhex-5-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(3R,4S)-1-[(4-methoxyphenyl)methoxy]-4-methylhex-5-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID23248217
Molecular FormulaC25H29F3O5
Molecular Weight466.50 g/mol
Exact Mass466.20
IUPAC Name[(3R,4S)-1-[(4-methoxyphenyl)methoxy]-4-methylhex-5-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=C[C@H](C)[C@@H](CCOCc1ccc(OC)cc1)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C25H29F3O5/c1-5-18(2)22(15-16-32-17-19-11-13-21(30-3)14-12-19)33-23(29)24(31-4,25(26,27)28)20-9-7-6-8-10-20/h5-14,18,22H,1,15-17H2,2-4H3/t18-,22+,24-/m0/s1
InChIKeyWOFFSOCJVQUELW-ANJVHQHFSA-N
XLogP5.44
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-[(4-methoxyphenyl)methoxy]-4-methylhex-5-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(3R,4S)-1-[(4-methoxyphenyl)methoxy]-4-methylhex-5-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 23248217) is [(3R,4S)-1-[(4-methoxyphenyl)methoxy]-4-methylhex-5-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(3R,4S)-1-[(4-methoxyphenyl)methoxy]-4-methylhex-5-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(3R,4S)-1-[(4-methoxyphenyl)methoxy]-4-methylhex-5-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is C=C[C@H](C)[C@@H](CCOCc1ccc(OC)cc1)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(3R,4S)-1-[(4-methoxyphenyl)methoxy]-4-methylhex-5-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is WOFFSOCJVQUELW-ANJVHQHFSA-N. The full InChI is InChI=1S/C25H29F3O5/c1-5-18(2)22(15-16-32-17-19-11-13-21(30-3)14-12-19)33-23(29)24(31-4,25(26,27)28)20-9-7-6-8-10-20/h5-14,18,22H,1,15-17H2,2-4H3/t18-,22+,24-/m0/s1.
What are the key properties of [(3R,4S)-1-[(4-methoxyphenyl)methoxy]-4-methylhex-5-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(3R,4S)-1-[(4-methoxyphenyl)methoxy]-4-methylhex-5-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 466.50 g/mol, XLogP of 5.44, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-1-[(4-methoxyphenyl)methoxy]-4-methylhex-5-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 23248217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).