(Z)-1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxyphenyl]-N-methoxymethanimine;ethane

C27H37NO4 — CID 90960837

IUPAC(Z)-1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxyphenyl]-N-methoxymethanimine;ethane
SMILESC/C=C/COc1cc(C)c(OC2CCCC2Oc2ccc(/C=N\OC)cc2)c(C)c1.CC
InChIInChI=1S/C25H31NO4.C2H6/c1-5-6-14-28-22-15-18(2)25(19(3)16-22)30-24-9-7-8-23(24)29-21-12-10-20(11-13-21)17-26-27-4;1-2/h5-6,10-13,15-17,23-24H,7-9,14H2,1-4H3;1-2H3/b6-5+,26-17-;
InChIKeyDJHYJYUSNKAJNZ-OQKFKQGYSA-N
MW439.60 g/mol
LogP6.64
Rot. Bonds9

About (Z)-1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxyphenyl]-N-methoxymethanimine;ethane

(Z)-1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxyphenyl]-N-methoxymethanimine;ethane (PubChem CID 90960837) has the molecular formula C27H37NO4 and a molecular weight of 439.60 g/mol. Its IUPAC name is (Z)-1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxyphenyl]-N-methoxymethanimine;ethane.

Molecular Properties

Compound Name(Z)-1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxyphenyl]-N-methoxymethanimine;ethane
PubChem CID90960837
Molecular FormulaC27H37NO4
Molecular Weight439.60 g/mol
Exact Mass439.27
IUPAC Name(Z)-1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxyphenyl]-N-methoxymethanimine;ethane
SMILESC/C=C/COc1cc(C)c(OC2CCCC2Oc2ccc(/C=N\OC)cc2)c(C)c1.CC
InChIInChI=1S/C25H31NO4.C2H6/c1-5-6-14-28-22-15-18(2)25(19(3)16-22)30-24-9-7-8-23(24)29-21-12-10-20(11-13-21)17-26-27-4;1-2/h5-6,10-13,15-17,23-24H,7-9,14H2,1-4H3;1-2H3/b6-5+,26-17-;
InChIKeyDJHYJYUSNKAJNZ-OQKFKQGYSA-N
XLogP6.64
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 56.64
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'}

Analyze (Z)-1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxyphenyl]-N-methoxymethanimine;ethane with MolForge

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Related Compounds

(E)-1-[4-[[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxymethyl]phenyl]-N-methoxymethanimine
CID 22962617
(Z)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxyphenyl]-N-methoxymethanimine
CID 91469277
(Z)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-N-methoxymethanimine
CID 91184024
(E)-1-[4-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]propyl]phenyl]-N-methoxymethanimine
CID 23379304
1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl-diethyl-λ4-sulfanyl]phenyl]-N-methoxymethanimine
CID 158831631
(Z)-1-[4-[1-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2,2-trifluoroethyl]phenyl]-N-methoxymethanimine
CID 91544857
1-[4-[[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxymethyl]phenyl]-N-methoxyethanimine
CID 158381363
(Z)-1-[4-[[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxymethyl]phenyl]-N-methoxyethanimine
CID 90866617
1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]sulfanylmethyl]phenyl]-N-methoxymethanimine
CID 91560295
(E)-1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl-diethyl-oxo-λ6-sulfanyl]phenyl]-N-methoxymethanimine
CID 22963315
(1Z)-4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxy-N-methoxybenzenecarboximidoyl fluoride
CID 22962759
(E)-1-[2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]pyrimidin-5-yl]-N-methoxymethanimine
CID 22962408

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxyphenyl]-N-methoxymethanimine;ethane?
The IUPAC name of (Z)-1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxyphenyl]-N-methoxymethanimine;ethane (CID 90960837) is (Z)-1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxyphenyl]-N-methoxymethanimine;ethane.
What is the SMILES notation for (Z)-1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxyphenyl]-N-methoxymethanimine;ethane?
The canonical SMILES for (Z)-1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxyphenyl]-N-methoxymethanimine;ethane is C/C=C/COc1cc(C)c(OC2CCCC2Oc2ccc(/C=N\OC)cc2)c(C)c1.CC.
What is the InChIKey of (Z)-1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxyphenyl]-N-methoxymethanimine;ethane?
The InChIKey is DJHYJYUSNKAJNZ-OQKFKQGYSA-N. The full InChI is InChI=1S/C25H31NO4.C2H6/c1-5-6-14-28-22-15-18(2)25(19(3)16-22)30-24-9-7-8-23(24)29-21-12-10-20(11-13-21)17-26-27-4;1-2/h5-6,10-13,15-17,23-24H,7-9,14H2,1-4H3;1-2H3/b6-5+,26-17-;.
What are the key properties of (Z)-1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxyphenyl]-N-methoxymethanimine;ethane?
(Z)-1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxyphenyl]-N-methoxymethanimine;ethane has a molecular weight of 439.60 g/mol, XLogP of 6.64, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclopentyl]oxyphenyl]-N-methoxymethanimine;ethane is sourced from PubChem (CID 90960837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).