(E)-1-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentylsulfonyl]-N-methoxypropan-2-imine

C21H33NO5S — CID 23379407

IUPAC(E)-1-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentylsulfonyl]-N-methoxypropan-2-imine
SMILESC/C=C/COc1cc(C)c(OCCCCCS(=O)(=O)C/C(C)=N/OC)c(C)c1
InChIInChI=1S/C21H33NO5S/c1-6-7-11-26-20-14-17(2)21(18(3)15-20)27-12-9-8-10-13-28(23,24)16-19(4)22-25-5/h6-7,14-15H,8-13,16H2,1-5H3/b7-6+,22-19+
InChIKeyQAGKQQDJZOUKNX-HAQNPCNKSA-N
MW411.56 g/mol
LogP4.24
Rot. Bonds13

About (E)-1-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentylsulfonyl]-N-methoxypropan-2-imine

(E)-1-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentylsulfonyl]-N-methoxypropan-2-imine (PubChem CID 23379407) has the molecular formula C21H33NO5S and a molecular weight of 411.56 g/mol. Its IUPAC name is (E)-1-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentylsulfonyl]-N-methoxypropan-2-imine.

Molecular Properties

Compound Name(E)-1-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentylsulfonyl]-N-methoxypropan-2-imine
PubChem CID23379407
Molecular FormulaC21H33NO5S
Molecular Weight411.56 g/mol
Exact Mass411.21
IUPAC Name(E)-1-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentylsulfonyl]-N-methoxypropan-2-imine
SMILESC/C=C/COc1cc(C)c(OCCCCCS(=O)(=O)C/C(C)=N/OC)c(C)c1
InChIInChI=1S/C21H33NO5S/c1-6-7-11-26-20-14-17(2)21(18(3)15-20)27-12-9-8-10-13-28(23,24)16-19(4)22-25-5/h6-7,14-15H,8-13,16H2,1-5H3/b7-6+,22-19+
InChIKeyQAGKQQDJZOUKNX-HAQNPCNKSA-N
XLogP4.24
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.56
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze (E)-1-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentylsulfonyl]-N-methoxypropan-2-imine with MolForge

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Related Compounds

(Z)-1-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfonyl]-N-methoxypropan-2-imine
CID 90713845
1-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentylsulfonyl]-N-methoxy-3-phenylpropan-2-imine
CID 161425475
(E)-4-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]-N-methoxybutan-2-imine
CID 23379616
2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propylsulfonyl]-N-methoxy-1-phenylethanimine
CID 161425469
(E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-3,5-dimethylphenyl]-N-methoxyethanimine
CID 22962827
6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-(2-methoxyiminopropyl)hexan-1-amine
CID 90730400
5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyiminopropyl]pentan-1-amine
CID 22963231
(E)-1-[4-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]phenyl]-N-methoxyethanimine
CID 22962874
1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxyethanimine
CID 158579292
(2E)-N-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]-2-methoxyimino-N-methylpropan-1-amine
CID 22963155
(E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenoxy]-N-methoxypropan-2-imine
CID 22962840
N-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]-N-ethyl-2-methoxyiminopropan-1-amine
CID 90782013

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentylsulfonyl]-N-methoxypropan-2-imine?
The IUPAC name of (E)-1-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentylsulfonyl]-N-methoxypropan-2-imine (CID 23379407) is (E)-1-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentylsulfonyl]-N-methoxypropan-2-imine.
What is the SMILES notation for (E)-1-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentylsulfonyl]-N-methoxypropan-2-imine?
The canonical SMILES for (E)-1-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentylsulfonyl]-N-methoxypropan-2-imine is C/C=C/COc1cc(C)c(OCCCCCS(=O)(=O)C/C(C)=N/OC)c(C)c1.
What is the InChIKey of (E)-1-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentylsulfonyl]-N-methoxypropan-2-imine?
The InChIKey is QAGKQQDJZOUKNX-HAQNPCNKSA-N. The full InChI is InChI=1S/C21H33NO5S/c1-6-7-11-26-20-14-17(2)21(18(3)15-20)27-12-9-8-10-13-28(23,24)16-19(4)22-25-5/h6-7,14-15H,8-13,16H2,1-5H3/b7-6+,22-19+.
What are the key properties of (E)-1-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentylsulfonyl]-N-methoxypropan-2-imine?
(E)-1-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentylsulfonyl]-N-methoxypropan-2-imine has a molecular weight of 411.56 g/mol, XLogP of 4.24, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentylsulfonyl]-N-methoxypropan-2-imine is sourced from PubChem (CID 23379407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).