2-[2-(3,4-difluorophenyl)-1-di(propan-2-yloxy)phosphorylethyl]-3-methyl-1-benzothiophene

C23H27F2O3PS — CID 24947477

IUPAC2-[2-(3,4-difluorophenyl)-1-di(propan-2-yloxy)phosphorylethyl]-3-methyl-1-benzothiophene
SMILESCc1c(C(Cc2ccc(F)c(F)c2)P(=O)(OC(C)C)OC(C)C)sc2ccccc12
InChIInChI=1S/C23H27F2O3PS/c1-14(2)27-29(26,28-15(3)4)21(13-17-10-11-19(24)20(25)12-17)23-16(5)18-8-6-7-9-22(18)30-23/h6-12,14-15,21H,13H2,1-5H3
InChIKeyDQBJKVNKQOHWGV-UHFFFAOYSA-N
MW452.50 g/mol
LogP7.81
Rot. Bonds8

About 2-[2-(3,4-difluorophenyl)-1-di(propan-2-yloxy)phosphorylethyl]-3-methyl-1-benzothiophene

2-[2-(3,4-difluorophenyl)-1-di(propan-2-yloxy)phosphorylethyl]-3-methyl-1-benzothiophene (PubChem CID 24947477) has the molecular formula C23H27F2O3PS and a molecular weight of 452.50 g/mol. Its IUPAC name is 2-[2-(3,4-difluorophenyl)-1-di(propan-2-yloxy)phosphorylethyl]-3-methyl-1-benzothiophene.

Molecular Properties

Compound Name2-[2-(3,4-difluorophenyl)-1-di(propan-2-yloxy)phosphorylethyl]-3-methyl-1-benzothiophene
PubChem CID24947477
Molecular FormulaC23H27F2O3PS
Molecular Weight452.50 g/mol
Exact Mass452.14
IUPAC Name2-[2-(3,4-difluorophenyl)-1-di(propan-2-yloxy)phosphorylethyl]-3-methyl-1-benzothiophene
SMILESCc1c(C(Cc2ccc(F)c(F)c2)P(=O)(OC(C)C)OC(C)C)sc2ccccc12
InChIInChI=1S/C23H27F2O3PS/c1-14(2)27-29(26,28-15(3)4)21(13-17-10-11-19(24)20(25)12-17)23-16(5)18-8-6-7-9-22(18)30-23/h6-12,14-15,21H,13H2,1-5H3
InChIKeyDQBJKVNKQOHWGV-UHFFFAOYSA-N
XLogP7.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.50
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-Diethoxyphosphoryl-2-(4-fluorophenyl)ethyl]-3-methyl-1-benzothiophene
CID 24946049
2-[1-Diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-propan-2-yl-1-benzothiophene
CID 24947478
2-[1-Diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene
CID 24947851
2-[2-(3-Bromophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene
CID 24948608
3-Cyclobutyl-2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-1-benzothiophene
CID 24948609
2-[2-(3,4-Difluorophenyl)-1-dipropylphosphorylethyl]-3-methyl-1-benzothiophene
CID 24948801
3-[1-Diethoxyphosphoryl-2-(4-fluorophenyl)ethyl]-5-fluoro-1-benzothiophene
CID 57413839
2-[1-[Bis(2-methylpropyl)phosphoryl]-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene
CID 68841125
3-Cyclohexyl-2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-1-benzothiophene
CID 70687541
2-[1-Diethoxyphosphoryl-2-(4-fluorophenyl)ethyl]-1-benzothiophene
CID 24946050
2-[1-Diethoxyphosphoryl-2-[3-(trifluoromethyl)phenyl]ethyl]-3-methyl-1-benzothiophene
CID 24946051
2-[1-Diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-1-benzothiophene
CID 24946758

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-difluorophenyl)-1-di(propan-2-yloxy)phosphorylethyl]-3-methyl-1-benzothiophene?
The IUPAC name of 2-[2-(3,4-difluorophenyl)-1-di(propan-2-yloxy)phosphorylethyl]-3-methyl-1-benzothiophene (CID 24947477) is 2-[2-(3,4-difluorophenyl)-1-di(propan-2-yloxy)phosphorylethyl]-3-methyl-1-benzothiophene.
What is the SMILES notation for 2-[2-(3,4-difluorophenyl)-1-di(propan-2-yloxy)phosphorylethyl]-3-methyl-1-benzothiophene?
The canonical SMILES for 2-[2-(3,4-difluorophenyl)-1-di(propan-2-yloxy)phosphorylethyl]-3-methyl-1-benzothiophene is Cc1c(C(Cc2ccc(F)c(F)c2)P(=O)(OC(C)C)OC(C)C)sc2ccccc12.
What is the InChIKey of 2-[2-(3,4-difluorophenyl)-1-di(propan-2-yloxy)phosphorylethyl]-3-methyl-1-benzothiophene?
The InChIKey is DQBJKVNKQOHWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2O3PS/c1-14(2)27-29(26,28-15(3)4)21(13-17-10-11-19(24)20(25)12-17)23-16(5)18-8-6-7-9-22(18)30-23/h6-12,14-15,21H,13H2,1-5H3.
What are the key properties of 2-[2-(3,4-difluorophenyl)-1-di(propan-2-yloxy)phosphorylethyl]-3-methyl-1-benzothiophene?
2-[2-(3,4-difluorophenyl)-1-di(propan-2-yloxy)phosphorylethyl]-3-methyl-1-benzothiophene has a molecular weight of 452.50 g/mol, XLogP of 7.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-difluorophenyl)-1-di(propan-2-yloxy)phosphorylethyl]-3-methyl-1-benzothiophene is sourced from PubChem (CID 24947477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).