(E)-3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butylsulfinyl]-1,1,1-trifluoro-N-methoxypropan-2-imine

C20H28F3NO4S — CID 23379590

IUPAC(E)-3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butylsulfinyl]-1,1,1-trifluoro-N-methoxypropan-2-imine
SMILESC/C=C/COc1cc(C)c(OCCCCS(=O)C/C(=N/OC)C(F)(F)F)c(C)c1
InChIInChI=1S/C20H28F3NO4S/c1-5-6-9-27-17-12-15(2)19(16(3)13-17)28-10-7-8-11-29(25)14-18(24-26-4)20(21,22)23/h5-6,12-13H,7-11,14H2,1-4H3/b6-5+,24-18-
InChIKeyPNDGNPCRAXTGHV-SDMSOHMJSA-N
MW435.51 g/mol
LogP4.73
Rot. Bonds12

About (E)-3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butylsulfinyl]-1,1,1-trifluoro-N-methoxypropan-2-imine

(E)-3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butylsulfinyl]-1,1,1-trifluoro-N-methoxypropan-2-imine (PubChem CID 23379590) has the molecular formula C20H28F3NO4S and a molecular weight of 435.51 g/mol. Its IUPAC name is (E)-3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butylsulfinyl]-1,1,1-trifluoro-N-methoxypropan-2-imine.

Molecular Properties

Compound Name(E)-3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butylsulfinyl]-1,1,1-trifluoro-N-methoxypropan-2-imine
PubChem CID23379590
Molecular FormulaC20H28F3NO4S
Molecular Weight435.51 g/mol
Exact Mass435.17
IUPAC Name(E)-3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butylsulfinyl]-1,1,1-trifluoro-N-methoxypropan-2-imine
SMILESC/C=C/COc1cc(C)c(OCCCCS(=O)C/C(=N/OC)C(F)(F)F)c(C)c1
InChIInChI=1S/C20H28F3NO4S/c1-5-6-9-27-17-12-15(2)19(16(3)13-17)28-10-7-8-11-29(25)14-18(24-26-4)20(21,22)23/h5-6,12-13H,7-11,14H2,1-4H3/b6-5+,24-18-
InChIKeyPNDGNPCRAXTGHV-SDMSOHMJSA-N
XLogP4.73
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-butan-2-yloxy-3-(trifluoromethyl)phenoxy]propan-2-yloxy]propan-2-imine
CID 20215537
(Z)-1-[3-[(E)-4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-enoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 22962509
(1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfanyl]-N-methoxyethanimidoyl fluoride
CID 22963108
(1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfinyl]-N-methoxyethanimidoyl fluoride
CID 22963111
(1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfonyl]-N-methoxyethanimidoyl fluoride
CID 22963114
N-[2-[4-(3,3-difluoroprop-2-enoxy)-2,6-diethylphenoxy]ethoxy]propan-2-imine
CID 22963446
N-[2-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethoxy]propan-2-imine
CID 22963447
N-[3-[4-(3,3-difluoroprop-2-enoxy)-2,6-diethylphenoxy]propoxy]propan-2-imine
CID 22963587
N-[3-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propoxy]propan-2-imine
CID 22963588
N-[3-(2,6-diethyl-3-fluoro-4-prop-2-enoxyphenoxy)propoxy]propan-2-imine
CID 22963605
N-[4-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propan-2-imine
CID 22963711
N-[5-[4-(3,3-difluoroprop-2-enoxy)-2,6-diethylphenoxy]pentoxy]propan-2-imine
CID 22963847

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butylsulfinyl]-1,1,1-trifluoro-N-methoxypropan-2-imine?
The IUPAC name of (E)-3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butylsulfinyl]-1,1,1-trifluoro-N-methoxypropan-2-imine (CID 23379590) is (E)-3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butylsulfinyl]-1,1,1-trifluoro-N-methoxypropan-2-imine.
What is the SMILES notation for (E)-3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butylsulfinyl]-1,1,1-trifluoro-N-methoxypropan-2-imine?
The canonical SMILES for (E)-3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butylsulfinyl]-1,1,1-trifluoro-N-methoxypropan-2-imine is C/C=C/COc1cc(C)c(OCCCCS(=O)C/C(=N/OC)C(F)(F)F)c(C)c1.
What is the InChIKey of (E)-3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butylsulfinyl]-1,1,1-trifluoro-N-methoxypropan-2-imine?
The InChIKey is PNDGNPCRAXTGHV-SDMSOHMJSA-N. The full InChI is InChI=1S/C20H28F3NO4S/c1-5-6-9-27-17-12-15(2)19(16(3)13-17)28-10-7-8-11-29(25)14-18(24-26-4)20(21,22)23/h5-6,12-13H,7-11,14H2,1-4H3/b6-5+,24-18-.
What are the key properties of (E)-3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butylsulfinyl]-1,1,1-trifluoro-N-methoxypropan-2-imine?
(E)-3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butylsulfinyl]-1,1,1-trifluoro-N-methoxypropan-2-imine has a molecular weight of 435.51 g/mol, XLogP of 4.73, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butylsulfinyl]-1,1,1-trifluoro-N-methoxypropan-2-imine is sourced from PubChem (CID 23379590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).