(E)-1-[[3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]phenyl]methoxy]-N-methoxypropan-2-imine

C29H41NO5 — CID 22962576

IUPAC(E)-1-[[3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]phenyl]methoxy]-N-methoxypropan-2-imine
SMILESC/C=C/COc1cc(C)c(OCCCCCCOc2cccc(COC/C(C)=N/OC)c2)c(C)c1
InChIInChI=1S/C29H41NO5/c1-6-7-15-34-28-18-23(2)29(24(3)19-28)35-17-11-9-8-10-16-33-27-14-12-13-26(20-27)22-32-21-25(4)30-31-5/h6-7,12-14,18-20H,8-11,15-17,21-22H2,1-5H3/b7-6+,30-25+
InChIKeyRBWMHNDPKHJHEK-DZWZXEEHSA-N
MW483.65 g/mol
LogP6.82
Rot. Bonds17

About (E)-1-[[3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]phenyl]methoxy]-N-methoxypropan-2-imine

(E)-1-[[3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]phenyl]methoxy]-N-methoxypropan-2-imine (PubChem CID 22962576) has the molecular formula C29H41NO5 and a molecular weight of 483.65 g/mol. Its IUPAC name is (E)-1-[[3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]phenyl]methoxy]-N-methoxypropan-2-imine.

Molecular Properties

Compound Name(E)-1-[[3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]phenyl]methoxy]-N-methoxypropan-2-imine
PubChem CID22962576
Molecular FormulaC29H41NO5
Molecular Weight483.65 g/mol
Exact Mass483.30
IUPAC Name(E)-1-[[3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]phenyl]methoxy]-N-methoxypropan-2-imine
SMILESC/C=C/COc1cc(C)c(OCCCCCCOc2cccc(COC/C(C)=N/OC)c2)c(C)c1
InChIInChI=1S/C29H41NO5/c1-6-7-15-34-28-18-23(2)29(24(3)19-28)35-17-11-9-8-10-16-33-27-14-12-13-26(20-27)22-32-21-25(4)30-31-5/h6-7,12-14,18-20H,8-11,15-17,21-22H2,1-5H3/b7-6+,30-25+
InChIKeyRBWMHNDPKHJHEK-DZWZXEEHSA-N
XLogP6.82
TPSA58.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.65
LogP ≤ 56.82
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

(E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenoxy]-N-methoxypropan-2-imine
CID 22962840
(E)-1-[3-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]phenyl]-N-methoxyethanimine
CID 23379289
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
(E)-4-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]-N-methoxybutan-2-imine
CID 23379616
(E)-3-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxypropan-1-imine
CID 22963143
1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methoxymethyl]phenoxy]-N-methoxypropan-2-imine
CID 160879793
N-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]-2-[(2E)-2-methoxyiminopropoxy]-N-methylethanamine
CID 23379547
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
6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-(2-methoxyiminopropyl)hexan-1-amine
CID 90730400
(E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxymethanimine
CID 23379277

Frequently Asked Questions

What is the IUPAC name of (E)-1-[[3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]phenyl]methoxy]-N-methoxypropan-2-imine?
The IUPAC name of (E)-1-[[3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]phenyl]methoxy]-N-methoxypropan-2-imine (CID 22962576) is (E)-1-[[3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]phenyl]methoxy]-N-methoxypropan-2-imine.
What is the SMILES notation for (E)-1-[[3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]phenyl]methoxy]-N-methoxypropan-2-imine?
The canonical SMILES for (E)-1-[[3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]phenyl]methoxy]-N-methoxypropan-2-imine is C/C=C/COc1cc(C)c(OCCCCCCOc2cccc(COC/C(C)=N/OC)c2)c(C)c1.
What is the InChIKey of (E)-1-[[3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]phenyl]methoxy]-N-methoxypropan-2-imine?
The InChIKey is RBWMHNDPKHJHEK-DZWZXEEHSA-N. The full InChI is InChI=1S/C29H41NO5/c1-6-7-15-34-28-18-23(2)29(24(3)19-28)35-17-11-9-8-10-16-33-27-14-12-13-26(20-27)22-32-21-25(4)30-31-5/h6-7,12-14,18-20H,8-11,15-17,21-22H2,1-5H3/b7-6+,30-25+.
What are the key properties of (E)-1-[[3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]phenyl]methoxy]-N-methoxypropan-2-imine?
(E)-1-[[3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]phenyl]methoxy]-N-methoxypropan-2-imine has a molecular weight of 483.65 g/mol, XLogP of 6.82, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[[3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]phenyl]methoxy]-N-methoxypropan-2-imine is sourced from PubChem (CID 22962576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).