3-[[4-[4-fluoro-3-[[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]methyl]-3-methyloxetane

C28H31FO3 — CID 155148955

IUPAC3-[[4-[4-fluoro-3-[[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]methyl]-3-methyloxetane
SMILESC#C/C=C\C(=C/CC)OCc1cc(-c2c(C)cc(OCC3(C)COC3)cc2C)ccc1F
InChIInChI=1S/C28H31FO3/c1-6-8-10-24(9-7-2)31-16-23-15-22(11-12-26(23)29)27-20(3)13-25(14-21(27)4)32-19-28(5)17-30-18-28/h1,8-15H,7,16-19H2,2-5H3/b10-8-,24-9+
InChIKeyJPKCXMZWNDZKHT-AXSAGLPFSA-N
MW434.55 g/mol
LogP6.52
Rot. Bonds9

About 3-[[4-[4-fluoro-3-[[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]methyl]-3-methyloxetane

3-[[4-[4-fluoro-3-[[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]methyl]-3-methyloxetane (PubChem CID 155148955) has the molecular formula C28H31FO3 and a molecular weight of 434.55 g/mol. Its IUPAC name is 3-[[4-[4-fluoro-3-[[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]methyl]-3-methyloxetane.

Molecular Properties

Compound Name3-[[4-[4-fluoro-3-[[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]methyl]-3-methyloxetane
PubChem CID155148955
Molecular FormulaC28H31FO3
Molecular Weight434.55 g/mol
Exact Mass434.23
IUPAC Name3-[[4-[4-fluoro-3-[[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]methyl]-3-methyloxetane
SMILESC#C/C=C\C(=C/CC)OCc1cc(-c2c(C)cc(OCC3(C)COC3)cc2C)ccc1F
InChIInChI=1S/C28H31FO3/c1-6-8-10-24(9-7-2)31-16-23-15-22(11-12-26(23)29)27-20(3)13-25(14-21(27)4)32-19-28(5)17-30-18-28/h1,8-15H,7,16-19H2,2-5H3/b10-8-,24-9+
InChIKeyJPKCXMZWNDZKHT-AXSAGLPFSA-N
XLogP6.52
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.55
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-fluoro-3-[[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]methyl]-3-methyloxetane?
The IUPAC name of 3-[[4-[4-fluoro-3-[[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]methyl]-3-methyloxetane (CID 155148955) is 3-[[4-[4-fluoro-3-[[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]methyl]-3-methyloxetane.
What is the SMILES notation for 3-[[4-[4-fluoro-3-[[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]methyl]-3-methyloxetane?
The canonical SMILES for 3-[[4-[4-fluoro-3-[[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]methyl]-3-methyloxetane is C#C/C=C\C(=C/CC)OCc1cc(-c2c(C)cc(OCC3(C)COC3)cc2C)ccc1F.
What is the InChIKey of 3-[[4-[4-fluoro-3-[[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]methyl]-3-methyloxetane?
The InChIKey is JPKCXMZWNDZKHT-AXSAGLPFSA-N. The full InChI is InChI=1S/C28H31FO3/c1-6-8-10-24(9-7-2)31-16-23-15-22(11-12-26(23)29)27-20(3)13-25(14-21(27)4)32-19-28(5)17-30-18-28/h1,8-15H,7,16-19H2,2-5H3/b10-8-,24-9+.
What are the key properties of 3-[[4-[4-fluoro-3-[[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]methyl]-3-methyloxetane?
3-[[4-[4-fluoro-3-[[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]methyl]-3-methyloxetane has a molecular weight of 434.55 g/mol, XLogP of 6.52, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-fluoro-3-[[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]methyl]-3-methyloxetane is sourced from PubChem (CID 155148955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).