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

C26H31F2O3PS — CID 70687541

IUPAC3-cyclohexyl-2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-1-benzothiophene
SMILESCCOP(=O)(OCC)C(Cc1ccc(F)c(F)c1)c1sc2ccccc2c1C1CCCCC1
InChIInChI=1S/C26H31F2O3PS/c1-3-30-32(29,31-4-2)23(17-18-14-15-21(27)22(28)16-18)26-25(19-10-6-5-7-11-19)20-12-8-9-13-24(20)33-26/h8-9,12-16,19,23H,3-7,10-11,17H2,1-2H3
InChIKeyBANAYAVDRKIVRZ-UHFFFAOYSA-N
MW492.57 g/mol
LogP8.78
Rot. Bonds9

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

3-cyclohexyl-2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-1-benzothiophene (PubChem CID 70687541) has the molecular formula C26H31F2O3PS and a molecular weight of 492.57 g/mol. Its IUPAC name is 3-cyclohexyl-2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-1-benzothiophene.

Molecular Properties

Compound Name3-cyclohexyl-2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-1-benzothiophene
PubChem CID70687541
Molecular FormulaC26H31F2O3PS
Molecular Weight492.57 g/mol
Exact Mass492.17
IUPAC Name3-cyclohexyl-2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-1-benzothiophene
SMILESCCOP(=O)(OCC)C(Cc1ccc(F)c(F)c1)c1sc2ccccc2c1C1CCCCC1
InChIInChI=1S/C26H31F2O3PS/c1-3-30-32(29,31-4-2)23(17-18-14-15-21(27)22(28)16-18)26-25(19-10-6-5-7-11-19)20-12-8-9-13-24(20)33-26/h8-9,12-16,19,23H,3-7,10-11,17H2,1-2H3
InChIKeyBANAYAVDRKIVRZ-UHFFFAOYSA-N
XLogP8.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.57
LogP ≤ 58.78
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 3-cyclohexyl-2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-1-benzothiophene?
The IUPAC name of 3-cyclohexyl-2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-1-benzothiophene (CID 70687541) is 3-cyclohexyl-2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-1-benzothiophene.
What is the SMILES notation for 3-cyclohexyl-2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-1-benzothiophene?
The canonical SMILES for 3-cyclohexyl-2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-1-benzothiophene is CCOP(=O)(OCC)C(Cc1ccc(F)c(F)c1)c1sc2ccccc2c1C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-1-benzothiophene?
The InChIKey is BANAYAVDRKIVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2O3PS/c1-3-30-32(29,31-4-2)23(17-18-14-15-21(27)22(28)16-18)26-25(19-10-6-5-7-11-19)20-12-8-9-13-24(20)33-26/h8-9,12-16,19,23H,3-7,10-11,17H2,1-2H3.
What are the key properties of 3-cyclohexyl-2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-1-benzothiophene?
3-cyclohexyl-2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-1-benzothiophene has a molecular weight of 492.57 g/mol, XLogP of 8.78, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-1-benzothiophene is sourced from PubChem (CID 70687541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).