3-[4-[2-[[2-[1,1-difluoro-2-(2-hydroxy-4-prop-2-enoxybutoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-hydroxybutoxy]propanenitrile

C21H35F4NO9 — CID 162245728

IUPAC3-[4-[2-[[2-[1,1-difluoro-2-(2-hydroxy-4-prop-2-enoxybutoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-hydroxybutoxy]propanenitrile
SMILESC=CCOCCC(O)COCC(F)(F)OC(F)(F)COCOCCOCC(O)CCOCCC#N
InChIInChI=1S/C21H35F4NO9/c1-2-7-29-9-4-19(28)14-33-15-20(22,23)35-21(24,25)16-34-17-32-12-11-31-13-18(27)5-10-30-8-3-6-26/h2,18-19,27-28H,1,3-5,7-17H2
InChIKeyZXHPEAVOCZJTBR-UHFFFAOYSA-N
MW521.50 g/mol
LogP1.85
Rot. Bonds25

About 3-[4-[2-[[2-[1,1-difluoro-2-(2-hydroxy-4-prop-2-enoxybutoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-hydroxybutoxy]propanenitrile

3-[4-[2-[[2-[1,1-difluoro-2-(2-hydroxy-4-prop-2-enoxybutoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-hydroxybutoxy]propanenitrile (PubChem CID 162245728) has the molecular formula C21H35F4NO9 and a molecular weight of 521.50 g/mol. Its IUPAC name is 3-[4-[2-[[2-[1,1-difluoro-2-(2-hydroxy-4-prop-2-enoxybutoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-hydroxybutoxy]propanenitrile.

Molecular Properties

Compound Name3-[4-[2-[[2-[1,1-difluoro-2-(2-hydroxy-4-prop-2-enoxybutoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-hydroxybutoxy]propanenitrile
PubChem CID162245728
Molecular FormulaC21H35F4NO9
Molecular Weight521.50 g/mol
Exact Mass521.22
IUPAC Name3-[4-[2-[[2-[1,1-difluoro-2-(2-hydroxy-4-prop-2-enoxybutoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-hydroxybutoxy]propanenitrile
SMILESC=CCOCCC(O)COCC(F)(F)OC(F)(F)COCOCCOCC(O)CCOCCC#N
InChIInChI=1S/C21H35F4NO9/c1-2-7-29-9-4-19(28)14-33-15-20(22,23)35-21(24,25)16-34-17-32-12-11-31-13-18(27)5-10-30-8-3-6-26/h2,18-19,27-28H,1,3-5,7-17H2
InChIKeyZXHPEAVOCZJTBR-UHFFFAOYSA-N
XLogP1.85
TPSA128.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.50
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[2-[1,1-difluoro-2-(2-hydroxy-4-prop-2-enoxybutoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-hydroxybutoxy]propanenitrile?
The IUPAC name of 3-[4-[2-[[2-[1,1-difluoro-2-(2-hydroxy-4-prop-2-enoxybutoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-hydroxybutoxy]propanenitrile (CID 162245728) is 3-[4-[2-[[2-[1,1-difluoro-2-(2-hydroxy-4-prop-2-enoxybutoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-hydroxybutoxy]propanenitrile.
What is the SMILES notation for 3-[4-[2-[[2-[1,1-difluoro-2-(2-hydroxy-4-prop-2-enoxybutoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-hydroxybutoxy]propanenitrile?
The canonical SMILES for 3-[4-[2-[[2-[1,1-difluoro-2-(2-hydroxy-4-prop-2-enoxybutoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-hydroxybutoxy]propanenitrile is C=CCOCCC(O)COCC(F)(F)OC(F)(F)COCOCCOCC(O)CCOCCC#N.
What is the InChIKey of 3-[4-[2-[[2-[1,1-difluoro-2-(2-hydroxy-4-prop-2-enoxybutoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-hydroxybutoxy]propanenitrile?
The InChIKey is ZXHPEAVOCZJTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35F4NO9/c1-2-7-29-9-4-19(28)14-33-15-20(22,23)35-21(24,25)16-34-17-32-12-11-31-13-18(27)5-10-30-8-3-6-26/h2,18-19,27-28H,1,3-5,7-17H2.
What are the key properties of 3-[4-[2-[[2-[1,1-difluoro-2-(2-hydroxy-4-prop-2-enoxybutoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-hydroxybutoxy]propanenitrile?
3-[4-[2-[[2-[1,1-difluoro-2-(2-hydroxy-4-prop-2-enoxybutoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-hydroxybutoxy]propanenitrile has a molecular weight of 521.50 g/mol, XLogP of 1.85, 25 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[2-[1,1-difluoro-2-(2-hydroxy-4-prop-2-enoxybutoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-hydroxybutoxy]propanenitrile is sourced from PubChem (CID 162245728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).