diethyl 2-[(E)-3-[4-[6-[(3,5-ditert-butylphenyl)methylamino]hexoxy]phenyl]prop-2-enyl]-2-prop-2-enylpropanedioate

C40H59NO5 — CID 102211442

IUPACdiethyl 2-[(E)-3-[4-[6-[(3,5-ditert-butylphenyl)methylamino]hexoxy]phenyl]prop-2-enyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C/C=C/c1ccc(OCCCCCCNCc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C40H59NO5/c1-10-23-40(36(42)44-11-2,37(43)45-12-3)24-17-18-31-19-21-35(22-20-31)46-26-16-14-13-15-25-41-30-32-27-33(38(4,5)6)29-34(28-32)39(7,8)9/h10,17-22,27-29,41H,1,11-16,23-26,30H2,2-9H3/b18-17+
InChIKeyZUNMJNKHRXOKQA-ISLYRVAYSA-N
MW633.91 g/mol
LogP9.10
Rot. Bonds19

About diethyl 2-[(E)-3-[4-[6-[(3,5-ditert-butylphenyl)methylamino]hexoxy]phenyl]prop-2-enyl]-2-prop-2-enylpropanedioate

diethyl 2-[(E)-3-[4-[6-[(3,5-ditert-butylphenyl)methylamino]hexoxy]phenyl]prop-2-enyl]-2-prop-2-enylpropanedioate (PubChem CID 102211442) has the molecular formula C40H59NO5 and a molecular weight of 633.91 g/mol. Its IUPAC name is diethyl 2-[(E)-3-[4-[6-[(3,5-ditert-butylphenyl)methylamino]hexoxy]phenyl]prop-2-enyl]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-3-[4-[6-[(3,5-ditert-butylphenyl)methylamino]hexoxy]phenyl]prop-2-enyl]-2-prop-2-enylpropanedioate
PubChem CID102211442
Molecular FormulaC40H59NO5
Molecular Weight633.91 g/mol
Exact Mass633.44
IUPAC Namediethyl 2-[(E)-3-[4-[6-[(3,5-ditert-butylphenyl)methylamino]hexoxy]phenyl]prop-2-enyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C/C=C/c1ccc(OCCCCCCNCc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C40H59NO5/c1-10-23-40(36(42)44-11-2,37(43)45-12-3)24-17-18-31-19-21-35(22-20-31)46-26-16-14-13-15-25-41-30-32-27-33(38(4,5)6)29-34(28-32)39(7,8)9/h10,17-22,27-29,41H,1,11-16,23-26,30H2,2-9H3/b18-17+
InChIKeyZUNMJNKHRXOKQA-ISLYRVAYSA-N
XLogP9.10
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.91
LogP ≤ 59.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-[4-[(1E)-4,4-bis(ethoxycarbonyl)hepta-1,6-dienyl]phenoxy]hexyl-[(3,5-ditert-butylphenyl)methyl]azanium
CID 102211441
diethyl 2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-prop-2-enylpropanedioate
CID 135079406
diethyl 2-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]-2-prop-2-enylpropanedioate
CID 24881492
ethyl 6-[4-(propylaminomethyl)phenoxy]hexanoate
CID 70696698
ethyl 6-(4-tert-butylphenoxy)hexanoate
CID 59210875
N-[(4-hexoxyphenyl)methyl]hexan-1-amine
CID 54807832
5-[(4-butoxyphenyl)methylamino]pentanamide
CID 106233532
N-[(4-prop-2-enoxyphenyl)methyl]hexadecan-1-amine
CID 54847664
bis[11-[4-[(E)-3-hexoxy-3-oxoprop-1-enyl]phenoxy]undecyl] 2,2-bis[(4-aminophenyl)methyl]propanedioate
CID 87366104
diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate
CID 10812754
(Z)-4-[6-[4-[(Z)-3-ethoxy-3-oxoprop-1-enyl]phenoxy]hexylamino]-4-oxobut-2-enoic acid
CID 67562545
diethyl 2-prop-2-ynyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate
CID 11315053

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-3-[4-[6-[(3,5-ditert-butylphenyl)methylamino]hexoxy]phenyl]prop-2-enyl]-2-prop-2-enylpropanedioate?
The IUPAC name of diethyl 2-[(E)-3-[4-[6-[(3,5-ditert-butylphenyl)methylamino]hexoxy]phenyl]prop-2-enyl]-2-prop-2-enylpropanedioate (CID 102211442) is diethyl 2-[(E)-3-[4-[6-[(3,5-ditert-butylphenyl)methylamino]hexoxy]phenyl]prop-2-enyl]-2-prop-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-[(E)-3-[4-[6-[(3,5-ditert-butylphenyl)methylamino]hexoxy]phenyl]prop-2-enyl]-2-prop-2-enylpropanedioate?
The canonical SMILES for diethyl 2-[(E)-3-[4-[6-[(3,5-ditert-butylphenyl)methylamino]hexoxy]phenyl]prop-2-enyl]-2-prop-2-enylpropanedioate is C=CCC(C/C=C/c1ccc(OCCCCCCNCc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-3-[4-[6-[(3,5-ditert-butylphenyl)methylamino]hexoxy]phenyl]prop-2-enyl]-2-prop-2-enylpropanedioate?
The InChIKey is ZUNMJNKHRXOKQA-ISLYRVAYSA-N. The full InChI is InChI=1S/C40H59NO5/c1-10-23-40(36(42)44-11-2,37(43)45-12-3)24-17-18-31-19-21-35(22-20-31)46-26-16-14-13-15-25-41-30-32-27-33(38(4,5)6)29-34(28-32)39(7,8)9/h10,17-22,27-29,41H,1,11-16,23-26,30H2,2-9H3/b18-17+.
What are the key properties of diethyl 2-[(E)-3-[4-[6-[(3,5-ditert-butylphenyl)methylamino]hexoxy]phenyl]prop-2-enyl]-2-prop-2-enylpropanedioate?
diethyl 2-[(E)-3-[4-[6-[(3,5-ditert-butylphenyl)methylamino]hexoxy]phenyl]prop-2-enyl]-2-prop-2-enylpropanedioate has a molecular weight of 633.91 g/mol, XLogP of 9.10, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-3-[4-[6-[(3,5-ditert-butylphenyl)methylamino]hexoxy]phenyl]prop-2-enyl]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 102211442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).