2-[bis(2-methylpropoxy)phosphoryl-[(3,4-difluorophenyl)methoxy]methyl]-3-methyl-1-benzothiophene

C25H31F2O4PS — CID 24947850

IUPAC2-[bis(2-methylpropoxy)phosphoryl-[(3,4-difluorophenyl)methoxy]methyl]-3-methyl-1-benzothiophene
SMILESCc1c(C(OCc2ccc(F)c(F)c2)P(=O)(OCC(C)C)OCC(C)C)sc2ccccc12
InChIInChI=1S/C25H31F2O4PS/c1-16(2)13-30-32(28,31-14-17(3)4)25(29-15-19-10-11-21(26)22(27)12-19)24-18(5)20-8-6-7-9-23(20)33-24/h6-12,16-17,25H,13-15H2,1-5H3
InChIKeyJVOSZBUONBFKTN-UHFFFAOYSA-N
MW496.56 g/mol
LogP8.24
Rot. Bonds11

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

2-[bis(2-methylpropoxy)phosphoryl-[(3,4-difluorophenyl)methoxy]methyl]-3-methyl-1-benzothiophene (PubChem CID 24947850) has the molecular formula C25H31F2O4PS and a molecular weight of 496.56 g/mol. Its IUPAC name is 2-[bis(2-methylpropoxy)phosphoryl-[(3,4-difluorophenyl)methoxy]methyl]-3-methyl-1-benzothiophene.

Molecular Properties

Compound Name2-[bis(2-methylpropoxy)phosphoryl-[(3,4-difluorophenyl)methoxy]methyl]-3-methyl-1-benzothiophene
PubChem CID24947850
Molecular FormulaC25H31F2O4PS
Molecular Weight496.56 g/mol
Exact Mass496.16
IUPAC Name2-[bis(2-methylpropoxy)phosphoryl-[(3,4-difluorophenyl)methoxy]methyl]-3-methyl-1-benzothiophene
SMILESCc1c(C(OCc2ccc(F)c(F)c2)P(=O)(OCC(C)C)OCC(C)C)sc2ccccc12
InChIInChI=1S/C25H31F2O4PS/c1-16(2)13-30-32(28,31-14-17(3)4)25(29-15-19-10-11-21(26)22(27)12-19)24-18(5)20-8-6-7-9-23(20)33-24/h6-12,16-17,25H,13-15H2,1-5H3
InChIKeyJVOSZBUONBFKTN-UHFFFAOYSA-N
XLogP8.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[bis(2-methylpropoxy)phosphoryl-[(3,4-difluorophenyl)methoxy]methyl]-3-methyl-1-benzothiophene?
The IUPAC name of 2-[bis(2-methylpropoxy)phosphoryl-[(3,4-difluorophenyl)methoxy]methyl]-3-methyl-1-benzothiophene (CID 24947850) is 2-[bis(2-methylpropoxy)phosphoryl-[(3,4-difluorophenyl)methoxy]methyl]-3-methyl-1-benzothiophene.
What is the SMILES notation for 2-[bis(2-methylpropoxy)phosphoryl-[(3,4-difluorophenyl)methoxy]methyl]-3-methyl-1-benzothiophene?
The canonical SMILES for 2-[bis(2-methylpropoxy)phosphoryl-[(3,4-difluorophenyl)methoxy]methyl]-3-methyl-1-benzothiophene is Cc1c(C(OCc2ccc(F)c(F)c2)P(=O)(OCC(C)C)OCC(C)C)sc2ccccc12.
What is the InChIKey of 2-[bis(2-methylpropoxy)phosphoryl-[(3,4-difluorophenyl)methoxy]methyl]-3-methyl-1-benzothiophene?
The InChIKey is JVOSZBUONBFKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2O4PS/c1-16(2)13-30-32(28,31-14-17(3)4)25(29-15-19-10-11-21(26)22(27)12-19)24-18(5)20-8-6-7-9-23(20)33-24/h6-12,16-17,25H,13-15H2,1-5H3.
What are the key properties of 2-[bis(2-methylpropoxy)phosphoryl-[(3,4-difluorophenyl)methoxy]methyl]-3-methyl-1-benzothiophene?
2-[bis(2-methylpropoxy)phosphoryl-[(3,4-difluorophenyl)methoxy]methyl]-3-methyl-1-benzothiophene has a molecular weight of 496.56 g/mol, XLogP of 8.24, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-methylpropoxy)phosphoryl-[(3,4-difluorophenyl)methoxy]methyl]-3-methyl-1-benzothiophene is sourced from PubChem (CID 24947850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).