1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]pent-4-en-1-ol

C26H28F6O3 — CID 86606916

IUPAC1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]pent-4-en-1-ol
SMILESC=CCCC(O)[C@@H]1CCO[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1
InChIInChI=1S/C26H28F6O3/c1-3-4-10-22(33)21-11-12-34-24(23(21)17-8-6-5-7-9-17)35-16(2)18-13-19(25(27,28)29)15-20(14-18)26(30,31)32/h3,5-9,13-16,21-24,33H,1,4,10-12H2,2H3/t16-,21+,22?,23?,24-/m1/s1
InChIKeyIHOJRALYPHHOBP-CXCCALLUSA-N
MW502.50 g/mol
LogP7.28
Rot. Bonds8

About 1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]pent-4-en-1-ol

1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]pent-4-en-1-ol (PubChem CID 86606916) has the molecular formula C26H28F6O3 and a molecular weight of 502.50 g/mol. Its IUPAC name is 1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]pent-4-en-1-ol.

Molecular Properties

Compound Name1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]pent-4-en-1-ol
PubChem CID86606916
Molecular FormulaC26H28F6O3
Molecular Weight502.50 g/mol
Exact Mass502.19
IUPAC Name1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]pent-4-en-1-ol
SMILESC=CCCC(O)[C@@H]1CCO[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1
InChIInChI=1S/C26H28F6O3/c1-3-4-10-22(33)21-11-12-34-24(23(21)17-8-6-5-7-9-17)35-16(2)18-13-19(25(27,28)29)15-20(14-18)26(30,31)32/h3,5-9,13-16,21-24,33H,1,4,10-12H2,2H3/t16-,21+,22?,23?,24-/m1/s1
InChIKeyIHOJRALYPHHOBP-CXCCALLUSA-N
XLogP7.28
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.50
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]pent-4-en-1-ol?
The IUPAC name of 1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]pent-4-en-1-ol (CID 86606916) is 1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]pent-4-en-1-ol.
What is the SMILES notation for 1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]pent-4-en-1-ol?
The canonical SMILES for 1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]pent-4-en-1-ol is C=CCCC(O)[C@@H]1CCO[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1.
What is the InChIKey of 1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]pent-4-en-1-ol?
The InChIKey is IHOJRALYPHHOBP-CXCCALLUSA-N. The full InChI is InChI=1S/C26H28F6O3/c1-3-4-10-22(33)21-11-12-34-24(23(21)17-8-6-5-7-9-17)35-16(2)18-13-19(25(27,28)29)15-20(14-18)26(30,31)32/h3,5-9,13-16,21-24,33H,1,4,10-12H2,2H3/t16-,21+,22?,23?,24-/m1/s1.
What are the key properties of 1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]pent-4-en-1-ol?
1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]pent-4-en-1-ol has a molecular weight of 502.50 g/mol, XLogP of 7.28, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]pent-4-en-1-ol is sourced from PubChem (CID 86606916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).