(E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-2-chlorophenyl]-N-methoxyethanimine

C26H34ClNO4 — CID 22962824

IUPAC(E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-2-chlorophenyl]-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(OCCCCCOc2ccc(/C(C)=N/OC)c(Cl)c2)c(C)c1
InChIInChI=1S/C26H34ClNO4/c1-6-7-13-31-23-16-19(2)26(20(3)17-23)32-15-10-8-9-14-30-22-11-12-24(25(27)18-22)21(4)28-29-5/h6-7,11-12,16-18H,8-10,13-15H2,1-5H3/b7-6+,28-21+
InChIKeyHALQUVLTZFCHTH-STIHSDPFSA-N
MW460.01 g/mol
LogP6.91
Rot. Bonds13

About (E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-2-chlorophenyl]-N-methoxyethanimine

(E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-2-chlorophenyl]-N-methoxyethanimine (PubChem CID 22962824) has the molecular formula C26H34ClNO4 and a molecular weight of 460.01 g/mol. Its IUPAC name is (E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-2-chlorophenyl]-N-methoxyethanimine.

Molecular Properties

Compound Name(E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-2-chlorophenyl]-N-methoxyethanimine
PubChem CID22962824
Molecular FormulaC26H34ClNO4
Molecular Weight460.01 g/mol
Exact Mass459.22
IUPAC Name(E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-2-chlorophenyl]-N-methoxyethanimine
SMILESC/C=C/COc1cc(C)c(OCCCCCOc2ccc(/C(C)=N/OC)c(Cl)c2)c(C)c1
InChIInChI=1S/C26H34ClNO4/c1-6-7-13-31-23-16-19(2)26(20(3)17-23)32-15-10-8-9-14-30-22-11-12-24(25(27)18-22)21(4)28-29-5/h6-7,11-12,16-18H,8-10,13-15H2,1-5H3/b7-6+,28-21+
InChIKeyHALQUVLTZFCHTH-STIHSDPFSA-N
XLogP6.91
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.01
LogP ≤ 56.91
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'}

Analyze (E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-2-chlorophenyl]-N-methoxyethanimine with MolForge

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Related Compounds

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-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-3,5-dimethylphenyl]-N-methoxyethanimine
CID 22962827
(E)-1-[3-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]phenyl]-N-methoxyethanimine
CID 23379289
1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]-2,5-dimethylphenyl]-N-methoxyethanimine
CID 160806894
tris(1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]phenyl]-N-methoxyethanimine);tris(1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxyethanimine);tris(1-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]phenyl]-N-methoxyethanimine);ethane
CID 161032931
1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]phenyl]-N-methoxyethanimine
CID 159257232
(Z)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-2-methylphenyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 23379308
(E)-1-[5-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]-2-pyridinyl]-N-methoxyethanimine
CID 23379382
1-[6-[8-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]octoxy]-3-pyridinyl]-N-methoxyethanimine
CID 159592567
(E)-4-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]-N-methoxybutan-2-imine
CID 23379616
(E)-2-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-1-(4-chlorophenyl)-N-methoxyethanimine
CID 23379552

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-2-chlorophenyl]-N-methoxyethanimine?
The IUPAC name of (E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-2-chlorophenyl]-N-methoxyethanimine (CID 22962824) is (E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-2-chlorophenyl]-N-methoxyethanimine.
What is the SMILES notation for (E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-2-chlorophenyl]-N-methoxyethanimine?
The canonical SMILES for (E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-2-chlorophenyl]-N-methoxyethanimine is C/C=C/COc1cc(C)c(OCCCCCOc2ccc(/C(C)=N/OC)c(Cl)c2)c(C)c1.
What is the InChIKey of (E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-2-chlorophenyl]-N-methoxyethanimine?
The InChIKey is HALQUVLTZFCHTH-STIHSDPFSA-N. The full InChI is InChI=1S/C26H34ClNO4/c1-6-7-13-31-23-16-19(2)26(20(3)17-23)32-15-10-8-9-14-30-22-11-12-24(25(27)18-22)21(4)28-29-5/h6-7,11-12,16-18H,8-10,13-15H2,1-5H3/b7-6+,28-21+.
What are the key properties of (E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-2-chlorophenyl]-N-methoxyethanimine?
(E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-2-chlorophenyl]-N-methoxyethanimine has a molecular weight of 460.01 g/mol, XLogP of 6.91, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-2-chlorophenyl]-N-methoxyethanimine is sourced from PubChem (CID 22962824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).