[1-diethoxyphosphoryloxy-3-[[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]propan-2-yl] diethyl phosphate

C31H42FNO10P2S — CID 78160869

IUPAC[1-diethoxyphosphoryloxy-3-[[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]propan-2-yl] diethyl phosphate
SMILESCCOP(=O)(OCC)OCC(CNC(=O)CC1=C(C)C(=Cc2ccc(S(C)=O)cc2)c2ccc(F)cc21)OP(=O)(OCC)OCC
InChIInChI=1S/C31H42FNO10P2S/c1-7-38-44(35,39-8-2)42-21-25(43-45(36,40-9-3)41-10-4)20-33-31(34)19-29-22(5)28(27-16-13-24(32)18-30(27)29)17-23-11-14-26(15-12-23)46(6)37/h11-18,25H,7-10,19-21H2,1-6H3,(H,33,34)
InChIKeyYZWRBYLDHIRVMN-UHFFFAOYSA-N
MW701.69 g/mol
LogP7.16
Rot. Bonds19

About [1-diethoxyphosphoryloxy-3-[[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]propan-2-yl] diethyl phosphate

[1-diethoxyphosphoryloxy-3-[[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]propan-2-yl] diethyl phosphate (PubChem CID 78160869) has the molecular formula C31H42FNO10P2S and a molecular weight of 701.69 g/mol. Its IUPAC name is [1-diethoxyphosphoryloxy-3-[[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]propan-2-yl] diethyl phosphate.

Molecular Properties

Compound Name[1-diethoxyphosphoryloxy-3-[[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]propan-2-yl] diethyl phosphate
PubChem CID78160869
Molecular FormulaC31H42FNO10P2S
Molecular Weight701.69 g/mol
Exact Mass701.20
IUPAC Name[1-diethoxyphosphoryloxy-3-[[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]propan-2-yl] diethyl phosphate
SMILESCCOP(=O)(OCC)OCC(CNC(=O)CC1=C(C)C(=Cc2ccc(S(C)=O)cc2)c2ccc(F)cc21)OP(=O)(OCC)OCC
InChIInChI=1S/C31H42FNO10P2S/c1-7-38-44(35,39-8-2)42-21-25(43-45(36,40-9-3)41-10-4)20-33-31(34)19-29-22(5)28(27-16-13-24(32)18-30(27)29)17-23-11-14-26(15-12-23)46(6)37/h11-18,25H,7-10,19-21H2,1-6H3,(H,33,34)
InChIKeyYZWRBYLDHIRVMN-UHFFFAOYSA-N
XLogP7.16
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.69
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 [1-diethoxyphosphoryloxy-3-[[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]propan-2-yl] diethyl phosphate?
The IUPAC name of [1-diethoxyphosphoryloxy-3-[[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]propan-2-yl] diethyl phosphate (CID 78160869) is [1-diethoxyphosphoryloxy-3-[[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]propan-2-yl] diethyl phosphate.
What is the SMILES notation for [1-diethoxyphosphoryloxy-3-[[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]propan-2-yl] diethyl phosphate?
The canonical SMILES for [1-diethoxyphosphoryloxy-3-[[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]propan-2-yl] diethyl phosphate is CCOP(=O)(OCC)OCC(CNC(=O)CC1=C(C)C(=Cc2ccc(S(C)=O)cc2)c2ccc(F)cc21)OP(=O)(OCC)OCC.
What is the InChIKey of [1-diethoxyphosphoryloxy-3-[[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]propan-2-yl] diethyl phosphate?
The InChIKey is YZWRBYLDHIRVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42FNO10P2S/c1-7-38-44(35,39-8-2)42-21-25(43-45(36,40-9-3)41-10-4)20-33-31(34)19-29-22(5)28(27-16-13-24(32)18-30(27)29)17-23-11-14-26(15-12-23)46(6)37/h11-18,25H,7-10,19-21H2,1-6H3,(H,33,34).
What are the key properties of [1-diethoxyphosphoryloxy-3-[[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]propan-2-yl] diethyl phosphate?
[1-diethoxyphosphoryloxy-3-[[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]propan-2-yl] diethyl phosphate has a molecular weight of 701.69 g/mol, XLogP of 7.16, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-diethoxyphosphoryloxy-3-[[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]propan-2-yl] diethyl phosphate is sourced from PubChem (CID 78160869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).