[5-benzoyloxy-6-[2-(4-ethylphenoxy)phenoxy]-3-fluoro-4-methyloxan-2-yl]methyl benzoate

C35H33FO7 — CID 70933584

IUPAC[5-benzoyloxy-6-[2-(4-ethylphenoxy)phenoxy]-3-fluoro-4-methyloxan-2-yl]methyl benzoate
SMILESCCc1ccc(Oc2ccccc2OC2OC(COC(=O)c3ccccc3)C(F)C(C)C2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C35H33FO7/c1-3-24-18-20-27(21-19-24)40-28-16-10-11-17-29(28)41-35-32(43-34(38)26-14-8-5-9-15-26)23(2)31(36)30(42-35)22-39-33(37)25-12-6-4-7-13-25/h4-21,23,30-32,35H,3,22H2,1-2H3
InChIKeyAFHWEDXOBOCXRM-UHFFFAOYSA-N
MW584.64 g/mol
LogP7.20
Rot. Bonds10

About [5-benzoyloxy-6-[2-(4-ethylphenoxy)phenoxy]-3-fluoro-4-methyloxan-2-yl]methyl benzoate

[5-benzoyloxy-6-[2-(4-ethylphenoxy)phenoxy]-3-fluoro-4-methyloxan-2-yl]methyl benzoate (PubChem CID 70933584) has the molecular formula C35H33FO7 and a molecular weight of 584.64 g/mol. Its IUPAC name is [5-benzoyloxy-6-[2-(4-ethylphenoxy)phenoxy]-3-fluoro-4-methyloxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[5-benzoyloxy-6-[2-(4-ethylphenoxy)phenoxy]-3-fluoro-4-methyloxan-2-yl]methyl benzoate
PubChem CID70933584
Molecular FormulaC35H33FO7
Molecular Weight584.64 g/mol
Exact Mass584.22
IUPAC Name[5-benzoyloxy-6-[2-(4-ethylphenoxy)phenoxy]-3-fluoro-4-methyloxan-2-yl]methyl benzoate
SMILESCCc1ccc(Oc2ccccc2OC2OC(COC(=O)c3ccccc3)C(F)C(C)C2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C35H33FO7/c1-3-24-18-20-27(21-19-24)40-28-16-10-11-17-29(28)41-35-32(43-34(38)26-14-8-5-9-15-26)23(2)31(36)30(42-35)22-39-33(37)25-12-6-4-7-13-25/h4-21,23,30-32,35H,3,22H2,1-2H3
InChIKeyAFHWEDXOBOCXRM-UHFFFAOYSA-N
XLogP7.20
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.64
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [5-benzoyloxy-6-[2-(4-ethylphenoxy)phenoxy]-3-fluoro-4-methyloxan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2S,3R,4S,5R,6R)-6-[5-acetyloxy-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxy-3-methyloxan-2-yl]methyl benzoate
CID 68989652
(3-fluoro-5-methoxy-4-methyloxolan-2-yl)methyl benzoate
CID 123810467
[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl benzoate
CID 134934815
[(2R,3R,4R,5R)-4,5-dibenzoyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl benzoate
CID 68648134
[(2R,3R,4R,5S,6R)-4,5-dibenzoyloxy-3-fluoro-6-methyloxan-2-yl]methyl benzoate
CID 163770416
[(4S)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 59915156
(3,6-dibenzoyloxy-4,5-dimethyloxan-2-yl)methyl benzoate
CID 160727114
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate
CID 11296334
[(2S,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 70023780
[(2R,3R,4S)-4-benzoyloxy-3-fluoro-5-hydroxyoxolan-2-yl]methyl benzoate
CID 126567775
[(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxy-3-methoxyoxan-2-yl]methyl benzoate
CID 68985042
acetonitrile;(3,5-dibenzoyloxy-4-fluorooxolan-2-yl)methyl benzoate
CID 91544992

Frequently Asked Questions

What is the IUPAC name of [5-benzoyloxy-6-[2-(4-ethylphenoxy)phenoxy]-3-fluoro-4-methyloxan-2-yl]methyl benzoate?
The IUPAC name of [5-benzoyloxy-6-[2-(4-ethylphenoxy)phenoxy]-3-fluoro-4-methyloxan-2-yl]methyl benzoate (CID 70933584) is [5-benzoyloxy-6-[2-(4-ethylphenoxy)phenoxy]-3-fluoro-4-methyloxan-2-yl]methyl benzoate.
What is the SMILES notation for [5-benzoyloxy-6-[2-(4-ethylphenoxy)phenoxy]-3-fluoro-4-methyloxan-2-yl]methyl benzoate?
The canonical SMILES for [5-benzoyloxy-6-[2-(4-ethylphenoxy)phenoxy]-3-fluoro-4-methyloxan-2-yl]methyl benzoate is CCc1ccc(Oc2ccccc2OC2OC(COC(=O)c3ccccc3)C(F)C(C)C2OC(=O)c2ccccc2)cc1.
What is the InChIKey of [5-benzoyloxy-6-[2-(4-ethylphenoxy)phenoxy]-3-fluoro-4-methyloxan-2-yl]methyl benzoate?
The InChIKey is AFHWEDXOBOCXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FO7/c1-3-24-18-20-27(21-19-24)40-28-16-10-11-17-29(28)41-35-32(43-34(38)26-14-8-5-9-15-26)23(2)31(36)30(42-35)22-39-33(37)25-12-6-4-7-13-25/h4-21,23,30-32,35H,3,22H2,1-2H3.
What are the key properties of [5-benzoyloxy-6-[2-(4-ethylphenoxy)phenoxy]-3-fluoro-4-methyloxan-2-yl]methyl benzoate?
[5-benzoyloxy-6-[2-(4-ethylphenoxy)phenoxy]-3-fluoro-4-methyloxan-2-yl]methyl benzoate has a molecular weight of 584.64 g/mol, XLogP of 7.20, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-benzoyloxy-6-[2-(4-ethylphenoxy)phenoxy]-3-fluoro-4-methyloxan-2-yl]methyl benzoate is sourced from PubChem (CID 70933584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).