[3-[2-[(2Z)-1-(fluoromethyl)-2-[(4-methylsulfinylphenyl)methylidene]-3H-inden-1-yl]acetyl]oxy-2-icosa-5,8,11,14,17-pentaenoyloxypropyl] icosa-5,8,11,14,17-pentaenoate

C63H81FO7S — CID 172689052

IUPAC[3-[2-[(2Z)-1-(fluoromethyl)-2-[(4-methylsulfinylphenyl)methylidene]-3H-inden-1-yl]acetyl]oxy-2-icosa-5,8,11,14,17-pentaenoyloxypropyl] icosa-5,8,11,14,17-pentaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CC1(CF)/C(=C\c2ccc(S(C)=O)cc2)Cc2ccccc21)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC
InChIInChI=1S/C63H81FO7S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42-60(65)69-51-57(71-61(66)43-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)52-70-62(67)50-63(53-64)56(49-55-40-38-39-41-59(55)63)48-54-44-46-58(47-45-54)72(3)68/h6-9,12-15,18-21,24-27,30-33,38-41,44-48,57H,4-5,10-11,16-17,22-23,28-29,34-37,42-43,49-53H2,1-3H3/b8-6?,9-7?,14-12?,15-13?,20-18?,21-19?,26-24?,27-25?,32-30?,33-31?,56-48-
InChIKeyBKRHGFLOVDRBOG-DNALPTJESA-N
MW1001.40 g/mol
LogP15.50
Rot. Bonds36

About [3-[2-[(2Z)-1-(fluoromethyl)-2-[(4-methylsulfinylphenyl)methylidene]-3H-inden-1-yl]acetyl]oxy-2-icosa-5,8,11,14,17-pentaenoyloxypropyl] icosa-5,8,11,14,17-pentaenoate

[3-[2-[(2Z)-1-(fluoromethyl)-2-[(4-methylsulfinylphenyl)methylidene]-3H-inden-1-yl]acetyl]oxy-2-icosa-5,8,11,14,17-pentaenoyloxypropyl] icosa-5,8,11,14,17-pentaenoate (PubChem CID 172689052) has the molecular formula C63H81FO7S and a molecular weight of 1001.40 g/mol. Its IUPAC name is [3-[2-[(2Z)-1-(fluoromethyl)-2-[(4-methylsulfinylphenyl)methylidene]-3H-inden-1-yl]acetyl]oxy-2-icosa-5,8,11,14,17-pentaenoyloxypropyl] icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

Compound Name[3-[2-[(2Z)-1-(fluoromethyl)-2-[(4-methylsulfinylphenyl)methylidene]-3H-inden-1-yl]acetyl]oxy-2-icosa-5,8,11,14,17-pentaenoyloxypropyl] icosa-5,8,11,14,17-pentaenoate
PubChem CID172689052
Molecular FormulaC63H81FO7S
Molecular Weight1001.40 g/mol
Exact Mass1000.57
IUPAC Name[3-[2-[(2Z)-1-(fluoromethyl)-2-[(4-methylsulfinylphenyl)methylidene]-3H-inden-1-yl]acetyl]oxy-2-icosa-5,8,11,14,17-pentaenoyloxypropyl] icosa-5,8,11,14,17-pentaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CC1(CF)/C(=C\c2ccc(S(C)=O)cc2)Cc2ccccc21)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC
InChIInChI=1S/C63H81FO7S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42-60(65)69-51-57(71-61(66)43-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)52-70-62(67)50-63(53-64)56(49-55-40-38-39-41-59(55)63)48-54-44-46-58(47-45-54)72(3)68/h6-9,12-15,18-21,24-27,30-33,38-41,44-48,57H,4-5,10-11,16-17,22-23,28-29,34-37,42-43,49-53H2,1-3H3/b8-6?,9-7?,14-12?,15-13?,20-18?,21-19?,26-24?,27-25?,32-30?,33-31?,56-48-
InChIKeyBKRHGFLOVDRBOG-DNALPTJESA-N
XLogP15.50
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.40
LogP ≤ 515.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[(2Z)-1-(fluoromethyl)-2-[(4-methylsulfinylphenyl)methylidene]-3H-inden-1-yl]acetyl]oxy-2-icosa-5,8,11,14,17-pentaenoyloxypropyl] icosa-5,8,11,14,17-pentaenoate?
The IUPAC name of [3-[2-[(2Z)-1-(fluoromethyl)-2-[(4-methylsulfinylphenyl)methylidene]-3H-inden-1-yl]acetyl]oxy-2-icosa-5,8,11,14,17-pentaenoyloxypropyl] icosa-5,8,11,14,17-pentaenoate (CID 172689052) is [3-[2-[(2Z)-1-(fluoromethyl)-2-[(4-methylsulfinylphenyl)methylidene]-3H-inden-1-yl]acetyl]oxy-2-icosa-5,8,11,14,17-pentaenoyloxypropyl] icosa-5,8,11,14,17-pentaenoate.
What is the SMILES notation for [3-[2-[(2Z)-1-(fluoromethyl)-2-[(4-methylsulfinylphenyl)methylidene]-3H-inden-1-yl]acetyl]oxy-2-icosa-5,8,11,14,17-pentaenoyloxypropyl] icosa-5,8,11,14,17-pentaenoate?
The canonical SMILES for [3-[2-[(2Z)-1-(fluoromethyl)-2-[(4-methylsulfinylphenyl)methylidene]-3H-inden-1-yl]acetyl]oxy-2-icosa-5,8,11,14,17-pentaenoyloxypropyl] icosa-5,8,11,14,17-pentaenoate is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CC1(CF)/C(=C\c2ccc(S(C)=O)cc2)Cc2ccccc21)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC.
What is the InChIKey of [3-[2-[(2Z)-1-(fluoromethyl)-2-[(4-methylsulfinylphenyl)methylidene]-3H-inden-1-yl]acetyl]oxy-2-icosa-5,8,11,14,17-pentaenoyloxypropyl] icosa-5,8,11,14,17-pentaenoate?
The InChIKey is BKRHGFLOVDRBOG-DNALPTJESA-N. The full InChI is InChI=1S/C63H81FO7S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42-60(65)69-51-57(71-61(66)43-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)52-70-62(67)50-63(53-64)56(49-55-40-38-39-41-59(55)63)48-54-44-46-58(47-45-54)72(3)68/h6-9,12-15,18-21,24-27,30-33,38-41,44-48,57H,4-5,10-11,16-17,22-23,28-29,34-37,42-43,49-53H2,1-3H3/b8-6?,9-7?,14-12?,15-13?,20-18?,21-19?,26-24?,27-25?,32-30?,33-31?,56-48-.
What are the key properties of [3-[2-[(2Z)-1-(fluoromethyl)-2-[(4-methylsulfinylphenyl)methylidene]-3H-inden-1-yl]acetyl]oxy-2-icosa-5,8,11,14,17-pentaenoyloxypropyl] icosa-5,8,11,14,17-pentaenoate?
[3-[2-[(2Z)-1-(fluoromethyl)-2-[(4-methylsulfinylphenyl)methylidene]-3H-inden-1-yl]acetyl]oxy-2-icosa-5,8,11,14,17-pentaenoyloxypropyl] icosa-5,8,11,14,17-pentaenoate has a molecular weight of 1001.40 g/mol, XLogP of 15.50, 36 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(2Z)-1-(fluoromethyl)-2-[(4-methylsulfinylphenyl)methylidene]-3H-inden-1-yl]acetyl]oxy-2-icosa-5,8,11,14,17-pentaenoyloxypropyl] icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 172689052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).