(1Z)-3-(diethoxyphosphorylmethyl)-5-fluoro-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]indene

C23H26FO4PS — CID 59810544

IUPAC(1Z)-3-(diethoxyphosphorylmethyl)-5-fluoro-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]indene
SMILESCCOP(=O)(CC1=C(C)/C(=C/c2ccc(S(C)=O)cc2)c2ccc(F)cc21)OCC
InChIInChI=1S/C23H26FO4PS/c1-5-27-29(25,28-6-2)15-23-16(3)21(20-12-9-18(24)14-22(20)23)13-17-7-10-19(11-8-17)30(4)26/h7-14H,5-6,15H2,1-4H3/b21-13-
InChIKeyDANBSDOPTWCXLL-BKUYFWCQSA-N
MW448.50 g/mol
LogP6.16
Rot. Bonds8

About (1Z)-3-(diethoxyphosphorylmethyl)-5-fluoro-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]indene

(1Z)-3-(diethoxyphosphorylmethyl)-5-fluoro-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]indene (PubChem CID 59810544) has the molecular formula C23H26FO4PS and a molecular weight of 448.50 g/mol. Its IUPAC name is (1Z)-3-(diethoxyphosphorylmethyl)-5-fluoro-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]indene.

Molecular Properties

Compound Name(1Z)-3-(diethoxyphosphorylmethyl)-5-fluoro-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]indene
PubChem CID59810544
Molecular FormulaC23H26FO4PS
Molecular Weight448.50 g/mol
Exact Mass448.13
IUPAC Name(1Z)-3-(diethoxyphosphorylmethyl)-5-fluoro-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]indene
SMILESCCOP(=O)(CC1=C(C)/C(=C/c2ccc(S(C)=O)cc2)c2ccc(F)cc21)OCC
InChIInChI=1S/C23H26FO4PS/c1-5-27-29(25,28-6-2)15-23-16(3)21(20-12-9-18(24)14-22(20)23)13-17-7-10-19(11-8-17)30(4)26/h7-14H,5-6,15H2,1-4H3/b21-13-
InChIKeyDANBSDOPTWCXLL-BKUYFWCQSA-N
XLogP6.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.50
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-diethoxyphosphorylethyl)-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetamide
CID 59810610
(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
ethane;1-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]propan-2-one
CID 177352787
CID 174051324
CID 174051324
sodium;2-[6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetic acid;hydride
CID 173001656
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
trimethylsilyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
CID 5366714
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
[2-diethoxyphosphoryloxy-3-[ethoxy(ethynoxy)phosphoryl]oxypropyl] 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
CID 123676309
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
2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;sulfosulfamic acid
CID 175012912

Frequently Asked Questions

What is the IUPAC name of (1Z)-3-(diethoxyphosphorylmethyl)-5-fluoro-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]indene?
The IUPAC name of (1Z)-3-(diethoxyphosphorylmethyl)-5-fluoro-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]indene (CID 59810544) is (1Z)-3-(diethoxyphosphorylmethyl)-5-fluoro-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]indene.
What is the SMILES notation for (1Z)-3-(diethoxyphosphorylmethyl)-5-fluoro-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]indene?
The canonical SMILES for (1Z)-3-(diethoxyphosphorylmethyl)-5-fluoro-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]indene is CCOP(=O)(CC1=C(C)/C(=C/c2ccc(S(C)=O)cc2)c2ccc(F)cc21)OCC.
What is the InChIKey of (1Z)-3-(diethoxyphosphorylmethyl)-5-fluoro-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]indene?
The InChIKey is DANBSDOPTWCXLL-BKUYFWCQSA-N. The full InChI is InChI=1S/C23H26FO4PS/c1-5-27-29(25,28-6-2)15-23-16(3)21(20-12-9-18(24)14-22(20)23)13-17-7-10-19(11-8-17)30(4)26/h7-14H,5-6,15H2,1-4H3/b21-13-.
What are the key properties of (1Z)-3-(diethoxyphosphorylmethyl)-5-fluoro-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]indene?
(1Z)-3-(diethoxyphosphorylmethyl)-5-fluoro-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]indene has a molecular weight of 448.50 g/mol, XLogP of 6.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-3-(diethoxyphosphorylmethyl)-5-fluoro-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]indene is sourced from PubChem (CID 59810544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).