[4-fluoro-5-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]-2-(2-phenylethyl)oxolan-3-yl] 4-oxopentanoate

C54H57FO9 — CID 138648231

IUPAC[4-fluoro-5-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]-2-(2-phenylethyl)oxolan-3-yl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)OC1C(CCc2ccccc2)OC(OCC(OCc2ccccc2)C(OCc2ccccc2)C(COCc2ccc3ccccc3c2)OCc2ccccc2)C1F
InChIInChI=1S/C54H57FO9/c1-39(56)26-31-50(57)64-53-47(30-28-40-16-6-2-7-17-40)63-54(51(53)55)62-38-49(60-35-42-20-10-4-11-21-42)52(61-36-43-22-12-5-13-23-43)48(59-34-41-18-8-3-9-19-41)37-58-33-44-27-29-45-24-14-15-25-46(45)32-44/h2-25,27,29,32,47-49,51-54H,26,28,30-31,33-38H2,1H3
InChIKeyGIFVLQUBXRMKPR-UHFFFAOYSA-N
MW869.04 g/mol
LogP10.11
Rot. Bonds25

About [4-fluoro-5-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]-2-(2-phenylethyl)oxolan-3-yl] 4-oxopentanoate

[4-fluoro-5-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]-2-(2-phenylethyl)oxolan-3-yl] 4-oxopentanoate (PubChem CID 138648231) has the molecular formula C54H57FO9 and a molecular weight of 869.04 g/mol. Its IUPAC name is [4-fluoro-5-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]-2-(2-phenylethyl)oxolan-3-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[4-fluoro-5-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]-2-(2-phenylethyl)oxolan-3-yl] 4-oxopentanoate
PubChem CID138648231
Molecular FormulaC54H57FO9
Molecular Weight869.04 g/mol
Exact Mass868.40
IUPAC Name[4-fluoro-5-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]-2-(2-phenylethyl)oxolan-3-yl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)OC1C(CCc2ccccc2)OC(OCC(OCc2ccccc2)C(OCc2ccccc2)C(COCc2ccc3ccccc3c2)OCc2ccccc2)C1F
InChIInChI=1S/C54H57FO9/c1-39(56)26-31-50(57)64-53-47(30-28-40-16-6-2-7-17-40)63-54(51(53)55)62-38-49(60-35-42-20-10-4-11-21-42)52(61-36-43-22-12-5-13-23-43)48(59-34-41-18-8-3-9-19-41)37-58-33-44-27-29-45-24-14-15-25-46(45)32-44/h2-25,27,29,32,47-49,51-54H,26,28,30-31,33-38H2,1H3
InChIKeyGIFVLQUBXRMKPR-UHFFFAOYSA-N
XLogP10.11
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.04
LogP ≤ 510.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [4-fluoro-5-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]-2-(2-phenylethyl)oxolan-3-yl] 4-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-5-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]-2-(2-phenylethyl)oxolan-3-yl] 4-oxopentanoate?
The IUPAC name of [4-fluoro-5-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]-2-(2-phenylethyl)oxolan-3-yl] 4-oxopentanoate (CID 138648231) is [4-fluoro-5-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]-2-(2-phenylethyl)oxolan-3-yl] 4-oxopentanoate.
What is the SMILES notation for [4-fluoro-5-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]-2-(2-phenylethyl)oxolan-3-yl] 4-oxopentanoate?
The canonical SMILES for [4-fluoro-5-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]-2-(2-phenylethyl)oxolan-3-yl] 4-oxopentanoate is CC(=O)CCC(=O)OC1C(CCc2ccccc2)OC(OCC(OCc2ccccc2)C(OCc2ccccc2)C(COCc2ccc3ccccc3c2)OCc2ccccc2)C1F.
What is the InChIKey of [4-fluoro-5-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]-2-(2-phenylethyl)oxolan-3-yl] 4-oxopentanoate?
The InChIKey is GIFVLQUBXRMKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H57FO9/c1-39(56)26-31-50(57)64-53-47(30-28-40-16-6-2-7-17-40)63-54(51(53)55)62-38-49(60-35-42-20-10-4-11-21-42)52(61-36-43-22-12-5-13-23-43)48(59-34-41-18-8-3-9-19-41)37-58-33-44-27-29-45-24-14-15-25-46(45)32-44/h2-25,27,29,32,47-49,51-54H,26,28,30-31,33-38H2,1H3.
What are the key properties of [4-fluoro-5-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]-2-(2-phenylethyl)oxolan-3-yl] 4-oxopentanoate?
[4-fluoro-5-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]-2-(2-phenylethyl)oxolan-3-yl] 4-oxopentanoate has a molecular weight of 869.04 g/mol, XLogP of 10.11, 25 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-5-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]-2-(2-phenylethyl)oxolan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 138648231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).