2-[1-[bis(2-methylpropyl)phosphoryl]-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene

C25H31F2OPS — CID 68841125

IUPAC2-[1-[bis(2-methylpropyl)phosphoryl]-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene
SMILESCc1c(C(Cc2ccc(F)c(F)c2)P(=O)(CC(C)C)CC(C)C)sc2ccccc12
InChIInChI=1S/C25H31F2OPS/c1-16(2)14-29(28,15-17(3)4)23(13-19-10-11-21(26)22(27)12-19)25-18(5)20-8-6-7-9-24(20)30-25/h6-12,16-17,23H,13-15H2,1-5H3
InChIKeyQIURJPVMNLHEDS-UHFFFAOYSA-N
MW448.56 g/mol
LogP8.45
Rot. Bonds8

About 2-[1-[bis(2-methylpropyl)phosphoryl]-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene

2-[1-[bis(2-methylpropyl)phosphoryl]-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene (PubChem CID 68841125) has the molecular formula C25H31F2OPS and a molecular weight of 448.56 g/mol. Its IUPAC name is 2-[1-[bis(2-methylpropyl)phosphoryl]-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene.

Molecular Properties

Compound Name2-[1-[bis(2-methylpropyl)phosphoryl]-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene
PubChem CID68841125
Molecular FormulaC25H31F2OPS
Molecular Weight448.56 g/mol
Exact Mass448.18
IUPAC Name2-[1-[bis(2-methylpropyl)phosphoryl]-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene
SMILESCc1c(C(Cc2ccc(F)c(F)c2)P(=O)(CC(C)C)CC(C)C)sc2ccccc12
InChIInChI=1S/C25H31F2OPS/c1-16(2)14-29(28,15-17(3)4)23(13-19-10-11-21(26)22(27)12-19)25-18(5)20-8-6-7-9-24(20)30-25/h6-12,16-17,23H,13-15H2,1-5H3
InChIKeyQIURJPVMNLHEDS-UHFFFAOYSA-N
XLogP8.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 58.45
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-[1-[bis(2-methylpropyl)phosphoryl]-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene?
The IUPAC name of 2-[1-[bis(2-methylpropyl)phosphoryl]-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene (CID 68841125) is 2-[1-[bis(2-methylpropyl)phosphoryl]-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene.
What is the SMILES notation for 2-[1-[bis(2-methylpropyl)phosphoryl]-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene?
The canonical SMILES for 2-[1-[bis(2-methylpropyl)phosphoryl]-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene is Cc1c(C(Cc2ccc(F)c(F)c2)P(=O)(CC(C)C)CC(C)C)sc2ccccc12.
What is the InChIKey of 2-[1-[bis(2-methylpropyl)phosphoryl]-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene?
The InChIKey is QIURJPVMNLHEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2OPS/c1-16(2)14-29(28,15-17(3)4)23(13-19-10-11-21(26)22(27)12-19)25-18(5)20-8-6-7-9-24(20)30-25/h6-12,16-17,23H,13-15H2,1-5H3.
What are the key properties of 2-[1-[bis(2-methylpropyl)phosphoryl]-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene?
2-[1-[bis(2-methylpropyl)phosphoryl]-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene has a molecular weight of 448.56 g/mol, XLogP of 8.45, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[bis(2-methylpropyl)phosphoryl]-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene is sourced from PubChem (CID 68841125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).