diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate;diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate

C56H72F2O13P2S2 — CID 157394180

IUPACdiethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate;diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate
SMILESCCOP(=O)(OCC)OCCCCOC(O)CC1=C(C)C(=Cc2ccc(S(C)=O)cc2)c2ccc(F)cc21.CCOP(=O)(OCC)OCCCCOC(O)CC1=C(C)C(=Cc2ccc(SC)cc2)c2ccc(F)cc21
InChIInChI=1S/C28H36FO7PS.C28H36FO6PS/c1-5-34-37(31,35-6-2)36-16-8-7-15-33-28(30)19-26-20(3)25(24-14-11-22(29)18-27(24)26)17-21-9-12-23(13-10-21)38(4)32;1-5-33-36(31,34-6-2)35-16-8-7-15-32-28(30)19-26-20(3)25(24-14-11-22(29)18-27(24)26)17-21-9-12-23(37-4)13-10-21/h9-14,17-18,28,30H,5-8,15-16,19H2,1-4H3;9-14,17-18,28,30H,5-8,15-16,19H2,1-4H3
InChIKeyBMJIJPNHGJURQC-UHFFFAOYSA-N
MW1117.26 g/mol
LogP14.17
Rot. Bonds30

About diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate;diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate

diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate;diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate (PubChem CID 157394180) has the molecular formula C56H72F2O13P2S2 and a molecular weight of 1117.26 g/mol. Its IUPAC name is diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate;diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate.

Molecular Properties

Compound Namediethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate;diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate
PubChem CID157394180
Molecular FormulaC56H72F2O13P2S2
Molecular Weight1117.26 g/mol
Exact Mass1116.39
IUPAC Namediethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate;diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate
SMILESCCOP(=O)(OCC)OCCCCOC(O)CC1=C(C)C(=Cc2ccc(S(C)=O)cc2)c2ccc(F)cc21.CCOP(=O)(OCC)OCCCCOC(O)CC1=C(C)C(=Cc2ccc(SC)cc2)c2ccc(F)cc21
InChIInChI=1S/C28H36FO7PS.C28H36FO6PS/c1-5-34-37(31,35-6-2)36-16-8-7-15-33-28(30)19-26-20(3)25(24-14-11-22(29)18-27(24)26)17-21-9-12-23(13-10-21)38(4)32;1-5-33-36(31,34-6-2)35-16-8-7-15-32-28(30)19-26-20(3)25(24-14-11-22(29)18-27(24)26)17-21-9-12-23(37-4)13-10-21/h9-14,17-18,28,30H,5-8,15-16,19H2,1-4H3;9-14,17-18,28,30H,5-8,15-16,19H2,1-4H3
InChIKeyBMJIJPNHGJURQC-UHFFFAOYSA-N
XLogP14.17
TPSA165.51 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001117.26
LogP ≤ 514.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate;diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate with MolForge

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Related Compounds

diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate
CID 77458323
4-[ethoxy(methyl)phosphoryl]oxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate;4-[ethoxy(methyl)phosphoryl]oxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
CID 162198012
(1Z)-3-(diethoxyphosphorylmethyl)-5-fluoro-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]indene
CID 59810544
ethane;2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid;2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid
CID 163443022
(1E)-3-ethyl-5-fluoro-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]indene;propane
CID 144634993
[1-diethoxyphosphoryloxy-3-[[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]propan-2-yl] diethyl phosphate
CID 78160869
N-(2-diethoxyphosphorylethyl)-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetamide
CID 59810610
[2-diethoxyphosphoryloxy-3-[ethoxy(ethynoxy)phosphoryl]oxypropyl] 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
CID 123676309
ethane;1-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]propan-2-one
CID 177352787
CID 174051324
CID 174051324
2-[(3E)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-[(2R)-2-hydroxy-3-methoxypropyl]acetamide
CID 98215956
4-hydroxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate
CID 73333810

Frequently Asked Questions

What is the IUPAC name of diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate;diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate?
The IUPAC name of diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate;diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate (CID 157394180) is diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate;diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate.
What is the SMILES notation for diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate;diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate?
The canonical SMILES for diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate;diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate is CCOP(=O)(OCC)OCCCCOC(O)CC1=C(C)C(=Cc2ccc(S(C)=O)cc2)c2ccc(F)cc21.CCOP(=O)(OCC)OCCCCOC(O)CC1=C(C)C(=Cc2ccc(SC)cc2)c2ccc(F)cc21.
What is the InChIKey of diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate;diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate?
The InChIKey is BMJIJPNHGJURQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FO7PS.C28H36FO6PS/c1-5-34-37(31,35-6-2)36-16-8-7-15-33-28(30)19-26-20(3)25(24-14-11-22(29)18-27(24)26)17-21-9-12-23(13-10-21)38(4)32;1-5-33-36(31,34-6-2)35-16-8-7-15-32-28(30)19-26-20(3)25(24-14-11-22(29)18-27(24)26)17-21-9-12-23(37-4)13-10-21/h9-14,17-18,28,30H,5-8,15-16,19H2,1-4H3;9-14,17-18,28,30H,5-8,15-16,19H2,1-4H3.
What are the key properties of diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate;diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate?
diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate;diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate has a molecular weight of 1117.26 g/mol, XLogP of 14.17, 30 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate;diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate is sourced from PubChem (CID 157394180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).