1-[4-[[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxymethyl]phenyl]-N-methoxyethanimine

C27H35NO4 — CID 158381363

IUPAC1-[4-[[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxymethyl]phenyl]-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(OC2CCCC2OCc2ccc(C(C)=NOC)cc2)c(C)c1
InChIInChI=1S/C27H35NO4/c1-6-7-15-30-24-16-19(2)27(20(3)17-24)32-26-10-8-9-25(26)31-18-22-11-13-23(14-12-22)21(4)28-29-5/h6-7,11-14,16-17,25-26H,8-10,15,18H2,1-5H3/b7-6+,28-21?
InChIKeyIETACCKNDFSRAJ-HFAQFVFASA-N
MW437.58 g/mol
LogP6.15
Rot. Bonds10

About 1-[4-[[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxymethyl]phenyl]-N-methoxyethanimine

1-[4-[[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxymethyl]phenyl]-N-methoxyethanimine (PubChem CID 158381363) has the molecular formula C27H35NO4 and a molecular weight of 437.58 g/mol. Its IUPAC name is 1-[4-[[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxymethyl]phenyl]-N-methoxyethanimine.

Molecular Properties

Compound Name1-[4-[[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxymethyl]phenyl]-N-methoxyethanimine
PubChem CID158381363
Molecular FormulaC27H35NO4
Molecular Weight437.58 g/mol
Exact Mass437.26
IUPAC Name1-[4-[[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxymethyl]phenyl]-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(OC2CCCC2OCc2ccc(C(C)=NOC)cc2)c(C)c1
InChIInChI=1S/C27H35NO4/c1-6-7-15-30-24-16-19(2)27(20(3)17-24)32-26-10-8-9-25(26)31-18-22-11-13-23(14-12-22)21(4)28-29-5/h6-7,11-14,16-17,25-26H,8-10,15,18H2,1-5H3/b7-6+,28-21?
InChIKeyIETACCKNDFSRAJ-HFAQFVFASA-N
XLogP6.15
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

(Z)-1-[4-[[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxymethyl]phenyl]-N-methoxyethanimine
CID 90866617
(E)-1-[4-[[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxymethyl]phenyl]-N-methoxymethanimine
CID 22962617
1-[4-[[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]cyclohexyl]methoxy]phenyl]-N-methoxyethanimine
CID 157432472
(Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]phenyl]-N-methoxyethanimine;(Z)-1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]phenyl]-N-methoxyethanimine;(Z)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxyethanimine;ethane
CID 91300690
1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxyethanimine
CID 158579292
(E)-1-[4-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]phenyl]-N-methoxyethanimine
CID 22962874
(E)-1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxy-N-methoxypropan-2-imine
CID 22962530
(E)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2-dimethylpropoxy]phenyl]-N-methoxyethanimine
CID 22962648
(E)-1-[6-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]-3-pyridinyl]-N-methoxyethanimine
CID 22963017
(E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hex-3-yn-2-yloxy]phenyl]-N-methoxyethanimine
CID 59905189
(Z)-1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxyphenyl]-N-methoxymethanimine;ethane
CID 90960837
(1Z)-4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxy-N-methoxybenzenecarboximidoyl fluoride
CID 22962759

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxymethyl]phenyl]-N-methoxyethanimine?
The IUPAC name of 1-[4-[[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxymethyl]phenyl]-N-methoxyethanimine (CID 158381363) is 1-[4-[[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxymethyl]phenyl]-N-methoxyethanimine.
What is the SMILES notation for 1-[4-[[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxymethyl]phenyl]-N-methoxyethanimine?
The canonical SMILES for 1-[4-[[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxymethyl]phenyl]-N-methoxyethanimine is C/C=C/COc1cc(C)c(OC2CCCC2OCc2ccc(C(C)=NOC)cc2)c(C)c1.
What is the InChIKey of 1-[4-[[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxymethyl]phenyl]-N-methoxyethanimine?
The InChIKey is IETACCKNDFSRAJ-HFAQFVFASA-N. The full InChI is InChI=1S/C27H35NO4/c1-6-7-15-30-24-16-19(2)27(20(3)17-24)32-26-10-8-9-25(26)31-18-22-11-13-23(14-12-22)21(4)28-29-5/h6-7,11-14,16-17,25-26H,8-10,15,18H2,1-5H3/b7-6+,28-21?.
What are the key properties of 1-[4-[[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxymethyl]phenyl]-N-methoxyethanimine?
1-[4-[[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxymethyl]phenyl]-N-methoxyethanimine has a molecular weight of 437.58 g/mol, XLogP of 6.15, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxymethyl]phenyl]-N-methoxyethanimine is sourced from PubChem (CID 158381363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).