2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-propan-2-yl-1-benzothiophene

C23H27F2O3PS — CID 24947478

IUPAC2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-propan-2-yl-1-benzothiophene
SMILESCCOP(=O)(OCC)C(Cc1ccc(F)c(F)c1)c1sc2ccccc2c1C(C)C
InChIInChI=1S/C23H27F2O3PS/c1-5-27-29(26,28-6-2)20(14-16-11-12-18(24)19(25)13-16)23-22(15(3)4)17-9-7-8-10-21(17)30-23/h7-13,15,20H,5-6,14H2,1-4H3
InChIKeyLMTAJJNHNOKNJI-UHFFFAOYSA-N
MW452.50 g/mol
LogP7.85
Rot. Bonds9

About 2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-propan-2-yl-1-benzothiophene

2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-propan-2-yl-1-benzothiophene (PubChem CID 24947478) has the molecular formula C23H27F2O3PS and a molecular weight of 452.50 g/mol. Its IUPAC name is 2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-propan-2-yl-1-benzothiophene.

Molecular Properties

Compound Name2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-propan-2-yl-1-benzothiophene
PubChem CID24947478
Molecular FormulaC23H27F2O3PS
Molecular Weight452.50 g/mol
Exact Mass452.14
IUPAC Name2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-propan-2-yl-1-benzothiophene
SMILESCCOP(=O)(OCC)C(Cc1ccc(F)c(F)c1)c1sc2ccccc2c1C(C)C
InChIInChI=1S/C23H27F2O3PS/c1-5-27-29(26,28-6-2)20(14-16-11-12-18(24)19(25)13-16)23-22(15(3)4)17-9-7-8-10-21(17)30-23/h7-13,15,20H,5-6,14H2,1-4H3
InChIKeyLMTAJJNHNOKNJI-UHFFFAOYSA-N
XLogP7.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.50
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-propan-2-yl-1-benzothiophene?
The IUPAC name of 2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-propan-2-yl-1-benzothiophene (CID 24947478) is 2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-propan-2-yl-1-benzothiophene.
What is the SMILES notation for 2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-propan-2-yl-1-benzothiophene?
The canonical SMILES for 2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-propan-2-yl-1-benzothiophene is CCOP(=O)(OCC)C(Cc1ccc(F)c(F)c1)c1sc2ccccc2c1C(C)C.
What is the InChIKey of 2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-propan-2-yl-1-benzothiophene?
The InChIKey is LMTAJJNHNOKNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2O3PS/c1-5-27-29(26,28-6-2)20(14-16-11-12-18(24)19(25)13-16)23-22(15(3)4)17-9-7-8-10-21(17)30-23/h7-13,15,20H,5-6,14H2,1-4H3.
What are the key properties of 2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-propan-2-yl-1-benzothiophene?
2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-propan-2-yl-1-benzothiophene has a molecular weight of 452.50 g/mol, XLogP of 7.85, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-propan-2-yl-1-benzothiophene is sourced from PubChem (CID 24947478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).