(2R,4R)-4-[3-fluoro-5-(3-phenylprop-2-ynoxy)phenyl]-4-methoxy-2-methyloxane

C22H23FO3 — CID 67799025

IUPAC(2R,4R)-4-[3-fluoro-5-(3-phenylprop-2-ynoxy)phenyl]-4-methoxy-2-methyloxane
SMILESCO[C@]1(c2cc(F)cc(OCC#Cc3ccccc3)c2)CCO[C@H](C)C1
InChIInChI=1S/C22H23FO3/c1-17-16-22(24-2,10-12-25-17)19-13-20(23)15-21(14-19)26-11-6-9-18-7-4-3-5-8-18/h3-5,7-8,13-15,17H,10-12,16H2,1-2H3/t17-,22-/m1/s1
InChIKeyLZZLRXFVKWKNQH-VGOFRKELSA-N
MW354.42 g/mol
LogP4.30
Rot. Bonds4

About (2R,4R)-4-[3-fluoro-5-(3-phenylprop-2-ynoxy)phenyl]-4-methoxy-2-methyloxane

(2R,4R)-4-[3-fluoro-5-(3-phenylprop-2-ynoxy)phenyl]-4-methoxy-2-methyloxane (PubChem CID 67799025) has the molecular formula C22H23FO3 and a molecular weight of 354.42 g/mol. Its IUPAC name is (2R,4R)-4-[3-fluoro-5-(3-phenylprop-2-ynoxy)phenyl]-4-methoxy-2-methyloxane.

Molecular Properties

Compound Name(2R,4R)-4-[3-fluoro-5-(3-phenylprop-2-ynoxy)phenyl]-4-methoxy-2-methyloxane
PubChem CID67799025
Molecular FormulaC22H23FO3
Molecular Weight354.42 g/mol
Exact Mass354.16
IUPAC Name(2R,4R)-4-[3-fluoro-5-(3-phenylprop-2-ynoxy)phenyl]-4-methoxy-2-methyloxane
SMILESCO[C@]1(c2cc(F)cc(OCC#Cc3ccccc3)c2)CCO[C@H](C)C1
InChIInChI=1S/C22H23FO3/c1-17-16-22(24-2,10-12-25-17)19-13-20(23)15-21(14-19)26-11-6-9-18-7-4-3-5-8-18/h3-5,7-8,13-15,17H,10-12,16H2,1-2H3/t17-,22-/m1/s1
InChIKeyLZZLRXFVKWKNQH-VGOFRKELSA-N
XLogP4.30
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[3-fluoro-5-(3-phenylprop-2-ynoxy)phenyl]-4-methoxy-2-methyloxane?
The IUPAC name of (2R,4R)-4-[3-fluoro-5-(3-phenylprop-2-ynoxy)phenyl]-4-methoxy-2-methyloxane (CID 67799025) is (2R,4R)-4-[3-fluoro-5-(3-phenylprop-2-ynoxy)phenyl]-4-methoxy-2-methyloxane.
What is the SMILES notation for (2R,4R)-4-[3-fluoro-5-(3-phenylprop-2-ynoxy)phenyl]-4-methoxy-2-methyloxane?
The canonical SMILES for (2R,4R)-4-[3-fluoro-5-(3-phenylprop-2-ynoxy)phenyl]-4-methoxy-2-methyloxane is CO[C@]1(c2cc(F)cc(OCC#Cc3ccccc3)c2)CCO[C@H](C)C1.
What is the InChIKey of (2R,4R)-4-[3-fluoro-5-(3-phenylprop-2-ynoxy)phenyl]-4-methoxy-2-methyloxane?
The InChIKey is LZZLRXFVKWKNQH-VGOFRKELSA-N. The full InChI is InChI=1S/C22H23FO3/c1-17-16-22(24-2,10-12-25-17)19-13-20(23)15-21(14-19)26-11-6-9-18-7-4-3-5-8-18/h3-5,7-8,13-15,17H,10-12,16H2,1-2H3/t17-,22-/m1/s1.
What are the key properties of (2R,4R)-4-[3-fluoro-5-(3-phenylprop-2-ynoxy)phenyl]-4-methoxy-2-methyloxane?
(2R,4R)-4-[3-fluoro-5-(3-phenylprop-2-ynoxy)phenyl]-4-methoxy-2-methyloxane has a molecular weight of 354.42 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-[3-fluoro-5-(3-phenylprop-2-ynoxy)phenyl]-4-methoxy-2-methyloxane is sourced from PubChem (CID 67799025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).