2,3-bis(diethoxyphosphoryloxy)propyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate

C31H41FO11P2S — CID 71727655

IUPAC2,3-bis(diethoxyphosphoryloxy)propyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
SMILESCCOP(=O)(OCC)OCC(COC(=O)CC1=C(C)/C(=C/c2ccc(S(C)=O)cc2)c2ccc(F)cc21)OP(=O)(OCC)OCC
InChIInChI=1S/C31H41FO11P2S/c1-7-38-44(34,39-8-2)42-21-25(43-45(35,40-9-3)41-10-4)20-37-31(33)19-29-22(5)28(27-16-13-24(32)18-30(27)29)17-23-11-14-26(15-12-23)46(6)36/h11-18,25H,7-10,19-21H2,1-6H3/b28-17-
InChIKeyLTEGAHSOTZNOJP-QRQIAZFYSA-N
MW702.67 g/mol
LogP7.59
Rot. Bonds19

About 2,3-bis(diethoxyphosphoryloxy)propyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate

2,3-bis(diethoxyphosphoryloxy)propyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate (PubChem CID 71727655) has the molecular formula C31H41FO11P2S and a molecular weight of 702.67 g/mol. Its IUPAC name is 2,3-bis(diethoxyphosphoryloxy)propyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate.

Molecular Properties

Compound Name2,3-bis(diethoxyphosphoryloxy)propyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
PubChem CID71727655
Molecular FormulaC31H41FO11P2S
Molecular Weight702.67 g/mol
Exact Mass702.18
IUPAC Name2,3-bis(diethoxyphosphoryloxy)propyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
SMILESCCOP(=O)(OCC)OCC(COC(=O)CC1=C(C)/C(=C/c2ccc(S(C)=O)cc2)c2ccc(F)cc21)OP(=O)(OCC)OCC
InChIInChI=1S/C31H41FO11P2S/c1-7-38-44(34,39-8-2)42-21-25(43-45(35,40-9-3)41-10-4)20-37-31(33)19-29-22(5)28(27-16-13-24(32)18-30(27)29)17-23-11-14-26(15-12-23)46(6)36/h11-18,25H,7-10,19-21H2,1-6H3/b28-17-
InChIKeyLTEGAHSOTZNOJP-QRQIAZFYSA-N
XLogP7.59
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.67
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(diethoxyphosphoryloxy)propyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?
The IUPAC name of 2,3-bis(diethoxyphosphoryloxy)propyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate (CID 71727655) is 2,3-bis(diethoxyphosphoryloxy)propyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate.
What is the SMILES notation for 2,3-bis(diethoxyphosphoryloxy)propyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?
The canonical SMILES for 2,3-bis(diethoxyphosphoryloxy)propyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate is CCOP(=O)(OCC)OCC(COC(=O)CC1=C(C)/C(=C/c2ccc(S(C)=O)cc2)c2ccc(F)cc21)OP(=O)(OCC)OCC.
What is the InChIKey of 2,3-bis(diethoxyphosphoryloxy)propyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?
The InChIKey is LTEGAHSOTZNOJP-QRQIAZFYSA-N. The full InChI is InChI=1S/C31H41FO11P2S/c1-7-38-44(34,39-8-2)42-21-25(43-45(35,40-9-3)41-10-4)20-37-31(33)19-29-22(5)28(27-16-13-24(32)18-30(27)29)17-23-11-14-26(15-12-23)46(6)36/h11-18,25H,7-10,19-21H2,1-6H3/b28-17-.
What are the key properties of 2,3-bis(diethoxyphosphoryloxy)propyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?
2,3-bis(diethoxyphosphoryloxy)propyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate has a molecular weight of 702.67 g/mol, XLogP of 7.59, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(diethoxyphosphoryloxy)propyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate is sourced from PubChem (CID 71727655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).