2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propylsulfonyl]-N-methoxy-1-phenylethanimine

C24H31NO5S — CID 161425469

IUPAC2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propylsulfonyl]-N-methoxy-1-phenylethanimine
SMILESC/C=C/COc1cc(C)c(OCCCS(=O)(=O)CC(=NOC)c2ccccc2)c(C)c1
InChIInChI=1S/C24H31NO5S/c1-5-6-13-29-22-16-19(2)24(20(3)17-22)30-14-10-15-31(26,27)18-23(25-28-4)21-11-8-7-9-12-21/h5-9,11-12,16-17H,10,13-15,18H2,1-4H3/b6-5+,25-23?
InChIKeyYQMZLUISNASVCY-ZMDWRANXSA-N
MW445.58 g/mol
LogP4.49
Rot. Bonds12

About 2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propylsulfonyl]-N-methoxy-1-phenylethanimine

2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propylsulfonyl]-N-methoxy-1-phenylethanimine (PubChem CID 161425469) has the molecular formula C24H31NO5S and a molecular weight of 445.58 g/mol. Its IUPAC name is 2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propylsulfonyl]-N-methoxy-1-phenylethanimine.

Molecular Properties

Compound Name2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propylsulfonyl]-N-methoxy-1-phenylethanimine
PubChem CID161425469
Molecular FormulaC24H31NO5S
Molecular Weight445.58 g/mol
Exact Mass445.19
IUPAC Name2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propylsulfonyl]-N-methoxy-1-phenylethanimine
SMILESC/C=C/COc1cc(C)c(OCCCS(=O)(=O)CC(=NOC)c2ccccc2)c(C)c1
InChIInChI=1S/C24H31NO5S/c1-5-6-13-29-22-16-19(2)24(20(3)17-22)30-14-10-15-31(26,27)18-23(25-28-4)21-11-8-7-9-12-21/h5-9,11-12,16-17H,10,13-15,18H2,1-4H3/b6-5+,25-23?
InChIKeyYQMZLUISNASVCY-ZMDWRANXSA-N
XLogP4.49
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 54.49
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'}

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Related Compounds

1-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentylsulfonyl]-N-methoxy-3-phenylpropan-2-imine
CID 161425475
(E)-2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-N-methoxy-1-phenylethanimine
CID 23379485
(E)-1-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentylsulfonyl]-N-methoxypropan-2-imine
CID 23379407
4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-[(2E)-2-methoxyimino-2-phenylethyl]-N-methylbutan-1-amine
CID 22963177
3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyimino-2-phenylethyl]propan-1-amine
CID 22963157
(E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentyl]phenyl]-N-methoxypropan-1-imine
CID 59905158
(Z)-1-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfonyl]-N-methoxypropan-2-imine
CID 90713845
(E)-2-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-N-methoxy-1-(4-methylphenyl)ethanimine
CID 23379558
(E)-1-[3-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]phenyl]-N-methoxyethanimine
CID 23379289
(E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-3,5-dimethylphenyl]-N-methoxyethanimine
CID 22962827
(E)-2-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-1-(4-chlorophenyl)-N-methoxyethanimine
CID 23379552
2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-1-(4-chlorophenyl)-N-methoxyethanimine
CID 158594605

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propylsulfonyl]-N-methoxy-1-phenylethanimine?
The IUPAC name of 2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propylsulfonyl]-N-methoxy-1-phenylethanimine (CID 161425469) is 2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propylsulfonyl]-N-methoxy-1-phenylethanimine.
What is the SMILES notation for 2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propylsulfonyl]-N-methoxy-1-phenylethanimine?
The canonical SMILES for 2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propylsulfonyl]-N-methoxy-1-phenylethanimine is C/C=C/COc1cc(C)c(OCCCS(=O)(=O)CC(=NOC)c2ccccc2)c(C)c1.
What is the InChIKey of 2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propylsulfonyl]-N-methoxy-1-phenylethanimine?
The InChIKey is YQMZLUISNASVCY-ZMDWRANXSA-N. The full InChI is InChI=1S/C24H31NO5S/c1-5-6-13-29-22-16-19(2)24(20(3)17-22)30-14-10-15-31(26,27)18-23(25-28-4)21-11-8-7-9-12-21/h5-9,11-12,16-17H,10,13-15,18H2,1-4H3/b6-5+,25-23?.
What are the key properties of 2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propylsulfonyl]-N-methoxy-1-phenylethanimine?
2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propylsulfonyl]-N-methoxy-1-phenylethanimine has a molecular weight of 445.58 g/mol, XLogP of 4.49, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propylsulfonyl]-N-methoxy-1-phenylethanimine is sourced from PubChem (CID 161425469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).