2-(2-fluoro-3-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C41H41FO5 — CID 23080574

IUPAC2-(2-fluoro-3-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCc1cccc(C2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)c1F
InChIInChI=1S/C41H41FO5/c1-30-15-14-24-35(37(30)42)38-40(45-27-33-20-10-4-11-21-33)41(46-28-34-22-12-5-13-23-34)39(44-26-32-18-8-3-9-19-32)36(47-38)29-43-25-31-16-6-2-7-17-31/h2-24,36,38-41H,25-29H2,1H3
InChIKeyOIZAQWWJBIKLOK-UHFFFAOYSA-N
MW632.77 g/mol
LogP8.55
Rot. Bonds14

About 2-(2-fluoro-3-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

2-(2-fluoro-3-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 23080574) has the molecular formula C41H41FO5 and a molecular weight of 632.77 g/mol. Its IUPAC name is 2-(2-fluoro-3-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name2-(2-fluoro-3-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID23080574
Molecular FormulaC41H41FO5
Molecular Weight632.77 g/mol
Exact Mass632.29
IUPAC Name2-(2-fluoro-3-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCc1cccc(C2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)c1F
InChIInChI=1S/C41H41FO5/c1-30-15-14-24-35(37(30)42)38-40(45-27-33-20-10-4-11-21-33)41(46-28-34-22-12-5-13-23-34)39(44-26-32-18-8-3-9-19-32)36(47-38)29-43-25-31-16-6-2-7-17-31/h2-24,36,38-41H,25-29H2,1H3
InChIKeyOIZAQWWJBIKLOK-UHFFFAOYSA-N
XLogP8.55
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.77
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2S,3S,4R,5R,6R)-2-phenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11422041
(2R,3S,4R,4aR,10bR)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran
CID 102499795
(2S,3S,4R,5R,6R)-2-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;ethane;methoxymethane
CID 91448130
(2R,3R,4R,5S,6R)-2-fluoro-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 90920188
(2R,3S,4R,4aS,10bS)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide
CID 102499847
(2S,3S,4R,5R)-2-[2,4-bis(phenylmethoxy)phenyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 10604679
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680
(2S,5R)-2-fluoro-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 149274731
4,5-dimethoxy-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol
CID 134832818
(3S,4R,5R,6R)-2-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 53330621

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-3-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of 2-(2-fluoro-3-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 23080574) is 2-(2-fluoro-3-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for 2-(2-fluoro-3-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for 2-(2-fluoro-3-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is Cc1cccc(C2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)c1F.
What is the InChIKey of 2-(2-fluoro-3-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is OIZAQWWJBIKLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41FO5/c1-30-15-14-24-35(37(30)42)38-40(45-27-33-20-10-4-11-21-33)41(46-28-34-22-12-5-13-23-34)39(44-26-32-18-8-3-9-19-32)36(47-38)29-43-25-31-16-6-2-7-17-31/h2-24,36,38-41H,25-29H2,1H3.
What are the key properties of 2-(2-fluoro-3-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
2-(2-fluoro-3-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 632.77 g/mol, XLogP of 8.55, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-3-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 23080574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).