2-[2-(3,4-difluorophenyl)-1-dipropylphosphorylethyl]-3-methyl-1-benzothiophene

C23H27F2OPS — CID 24948801

IUPAC2-[2-(3,4-difluorophenyl)-1-dipropylphosphorylethyl]-3-methyl-1-benzothiophene
SMILESCCCP(=O)(CCC)C(Cc1ccc(F)c(F)c1)c1sc2ccccc2c1C
InChIInChI=1S/C23H27F2OPS/c1-4-12-27(26,13-5-2)21(15-17-10-11-19(24)20(25)14-17)23-16(3)18-8-6-7-9-22(18)28-23/h6-11,14,21H,4-5,12-13,15H2,1-3H3
InChIKeyCPHLHKBFTUDQBK-UHFFFAOYSA-N
MW420.51 g/mol
LogP7.95
Rot. Bonds8

About 2-[2-(3,4-difluorophenyl)-1-dipropylphosphorylethyl]-3-methyl-1-benzothiophene

2-[2-(3,4-difluorophenyl)-1-dipropylphosphorylethyl]-3-methyl-1-benzothiophene (PubChem CID 24948801) has the molecular formula C23H27F2OPS and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-[2-(3,4-difluorophenyl)-1-dipropylphosphorylethyl]-3-methyl-1-benzothiophene.

Molecular Properties

Compound Name2-[2-(3,4-difluorophenyl)-1-dipropylphosphorylethyl]-3-methyl-1-benzothiophene
PubChem CID24948801
Molecular FormulaC23H27F2OPS
Molecular Weight420.51 g/mol
Exact Mass420.15
IUPAC Name2-[2-(3,4-difluorophenyl)-1-dipropylphosphorylethyl]-3-methyl-1-benzothiophene
SMILESCCCP(=O)(CCC)C(Cc1ccc(F)c(F)c1)c1sc2ccccc2c1C
InChIInChI=1S/C23H27F2OPS/c1-4-12-27(26,13-5-2)21(15-17-10-11-19(24)20(25)14-17)23-16(3)18-8-6-7-9-22(18)28-23/h6-11,14,21H,4-5,12-13,15H2,1-3H3
InChIKeyCPHLHKBFTUDQBK-UHFFFAOYSA-N
XLogP7.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-difluorophenyl)-1-dipropylphosphorylethyl]-3-methyl-1-benzothiophene?
The IUPAC name of 2-[2-(3,4-difluorophenyl)-1-dipropylphosphorylethyl]-3-methyl-1-benzothiophene (CID 24948801) is 2-[2-(3,4-difluorophenyl)-1-dipropylphosphorylethyl]-3-methyl-1-benzothiophene.
What is the SMILES notation for 2-[2-(3,4-difluorophenyl)-1-dipropylphosphorylethyl]-3-methyl-1-benzothiophene?
The canonical SMILES for 2-[2-(3,4-difluorophenyl)-1-dipropylphosphorylethyl]-3-methyl-1-benzothiophene is CCCP(=O)(CCC)C(Cc1ccc(F)c(F)c1)c1sc2ccccc2c1C.
What is the InChIKey of 2-[2-(3,4-difluorophenyl)-1-dipropylphosphorylethyl]-3-methyl-1-benzothiophene?
The InChIKey is CPHLHKBFTUDQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2OPS/c1-4-12-27(26,13-5-2)21(15-17-10-11-19(24)20(25)14-17)23-16(3)18-8-6-7-9-22(18)28-23/h6-11,14,21H,4-5,12-13,15H2,1-3H3.
What are the key properties of 2-[2-(3,4-difluorophenyl)-1-dipropylphosphorylethyl]-3-methyl-1-benzothiophene?
2-[2-(3,4-difluorophenyl)-1-dipropylphosphorylethyl]-3-methyl-1-benzothiophene has a molecular weight of 420.51 g/mol, XLogP of 7.95, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-difluorophenyl)-1-dipropylphosphorylethyl]-3-methyl-1-benzothiophene is sourced from PubChem (CID 24948801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).