2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzofuran

C21H23F2O4P — CID 24947669

IUPAC2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzofuran
SMILESCCOP(=O)(OCC)C(Cc1ccc(F)c(F)c1)c1oc2ccccc2c1C
InChIInChI=1S/C21H23F2O4P/c1-4-25-28(24,26-5-2)20(13-15-10-11-17(22)18(23)12-15)21-14(3)16-8-6-7-9-19(16)27-21/h6-12,20H,4-5,13H2,1-3H3
InChIKeyBICXSPATOSGMLY-UHFFFAOYSA-N
MW408.38 g/mol
LogP6.57
Rot. Bonds8

About 2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzofuran

2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzofuran (PubChem CID 24947669) has the molecular formula C21H23F2O4P and a molecular weight of 408.38 g/mol. Its IUPAC name is 2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzofuran.

Molecular Properties

Compound Name2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzofuran
PubChem CID24947669
Molecular FormulaC21H23F2O4P
Molecular Weight408.38 g/mol
Exact Mass408.13
IUPAC Name2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzofuran
SMILESCCOP(=O)(OCC)C(Cc1ccc(F)c(F)c1)c1oc2ccccc2c1C
InChIInChI=1S/C21H23F2O4P/c1-4-25-28(24,26-5-2)20(13-15-10-11-17(22)18(23)12-15)21-14(3)16-8-6-7-9-19(16)27-21/h6-12,20H,4-5,13H2,1-3H3
InChIKeyBICXSPATOSGMLY-UHFFFAOYSA-N
XLogP6.57
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.38
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Dibenzofuran
CID 568
[2-(3-Dibenzofuran-4-YL-phenyl)-1-hydroxy-1-phosphono-ethyl]-phosphonic acid
CID 16122553
4-(3-Phenyl-1-benzofuran-2-yl)butan-2-one
CID 873105
2-[1-Diethoxyphosphoryl-2-(4-fluorophenyl)ethyl]-1-benzofuran
CID 24947108
1,2,3,4-Tetrahydrodibenzofuran
CID 139390
3-Phenylbenzofuran
CID 606615
3-Fluorodibenzofuran
CID 5127426
(E)-2-diethoxyphosphoryl-3-[5-(2,4-difluorophenyl)-2-furyl]prop-2-enenitrile
CID 5468612
(2E)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 6139067
Ethyl 2-fluoro-4-[2-(2-methoxyphenyl)-1-benzofuran-3-yl]benzoate
CID 44142388
(5R)-3-dibenzofuran-4-yl-5-(4-fluorophenyl)cyclohex-2-en-1-one
CID 44144010
3-(4-Dimethoxyphosphorylphenyl)-5-(5-methylfuran-2-yl)-1-benzofuran
CID 45482748

Frequently Asked Questions

What is the IUPAC name of 2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzofuran?
The IUPAC name of 2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzofuran (CID 24947669) is 2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzofuran.
What is the SMILES notation for 2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzofuran?
The canonical SMILES for 2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzofuran is CCOP(=O)(OCC)C(Cc1ccc(F)c(F)c1)c1oc2ccccc2c1C.
What is the InChIKey of 2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzofuran?
The InChIKey is BICXSPATOSGMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2O4P/c1-4-25-28(24,26-5-2)20(13-15-10-11-17(22)18(23)12-15)21-14(3)16-8-6-7-9-19(16)27-21/h6-12,20H,4-5,13H2,1-3H3.
What are the key properties of 2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzofuran?
2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzofuran has a molecular weight of 408.38 g/mol, XLogP of 6.57, 8 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-methyl-1-benzofuran is sourced from PubChem (CID 24947669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).