3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-[2-[[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-4-oxobut-2-en-2-yl]amino]ethylamino]but-2-enoate

C44H68N2O6 — CID 3542611

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-[2-[[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-4-oxobut-2-en-2-yl]amino]ethylamino]but-2-enoate
SMILESCC(=CC(=O)OCCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)NCCNC(C)=CC(=O)OCCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C44H68N2O6/c1-29(23-37(47)51-21-15-17-31-25-33(41(3,4)5)39(49)34(26-31)42(6,7)8)45-19-20-46-30(2)24-38(48)52-22-16-18-32-27-35(43(9,10)11)40(50)36(28-32)44(12,13)14/h23-28,45-46,49-50H,15-22H2,1-14H3
InChIKeyJHSZDLUOFMRPIS-UHFFFAOYSA-N
MW721.04 g/mol
LogP8.93
Rot. Bonds15

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-[2-[[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-4-oxobut-2-en-2-yl]amino]ethylamino]but-2-enoate

3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-[2-[[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-4-oxobut-2-en-2-yl]amino]ethylamino]but-2-enoate (PubChem CID 3542611) has the molecular formula C44H68N2O6 and a molecular weight of 721.04 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-[2-[[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-4-oxobut-2-en-2-yl]amino]ethylamino]but-2-enoate.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-[2-[[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-4-oxobut-2-en-2-yl]amino]ethylamino]but-2-enoate
PubChem CID3542611
Molecular FormulaC44H68N2O6
Molecular Weight721.04 g/mol
Exact Mass720.51
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-[2-[[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-4-oxobut-2-en-2-yl]amino]ethylamino]but-2-enoate
SMILESCC(=CC(=O)OCCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)NCCNC(C)=CC(=O)OCCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C44H68N2O6/c1-29(23-37(47)51-21-15-17-31-25-33(41(3,4)5)39(49)34(26-31)42(6,7)8)45-19-20-46-30(2)24-38(48)52-22-16-18-32-27-35(43(9,10)11)40(50)36(28-32)44(12,13)14/h23-28,45-46,49-50H,15-22H2,1-14H3
InChIKeyJHSZDLUOFMRPIS-UHFFFAOYSA-N
XLogP8.93
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.04
LogP ≤ 58.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl prop-2-enoate
CID 545786
3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-2-oxoethyl]sulfanylacetate
CID 3909668
3-[[2-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]propylamino]-2-oxoacetyl]amino]propyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 21318532
2,6-ditert-butyl-4-[3-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]hydrazinyl]oxypropyl]phenol
CID 118002642
4-(3,5-ditert-butyl-4-hydroxyphenyl)butanehydrazide
CID 139839199
N-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]-2-hydrazinyl-2-oxoacetamide
CID 21277505
3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-[[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoate
CID 14573012
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanal;hydrazine
CID 158878074
N-[2-(2-aminoethylamino)ethyl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide
CID 172793531
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[8-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]octyl]propanamide
CID 23337168
N-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-2-hydrazinyl-2-oxoacetamide
CID 21277501
[3-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxy]-2,2-bis[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxymethyl]propyl] 4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoate
CID 19968743

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-[2-[[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-4-oxobut-2-en-2-yl]amino]ethylamino]but-2-enoate?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-[2-[[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-4-oxobut-2-en-2-yl]amino]ethylamino]but-2-enoate (CID 3542611) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-[2-[[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-4-oxobut-2-en-2-yl]amino]ethylamino]but-2-enoate.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-[2-[[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-4-oxobut-2-en-2-yl]amino]ethylamino]but-2-enoate?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-[2-[[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-4-oxobut-2-en-2-yl]amino]ethylamino]but-2-enoate is CC(=CC(=O)OCCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)NCCNC(C)=CC(=O)OCCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-[2-[[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-4-oxobut-2-en-2-yl]amino]ethylamino]but-2-enoate?
The InChIKey is JHSZDLUOFMRPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H68N2O6/c1-29(23-37(47)51-21-15-17-31-25-33(41(3,4)5)39(49)34(26-31)42(6,7)8)45-19-20-46-30(2)24-38(48)52-22-16-18-32-27-35(43(9,10)11)40(50)36(28-32)44(12,13)14/h23-28,45-46,49-50H,15-22H2,1-14H3.
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-[2-[[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-4-oxobut-2-en-2-yl]amino]ethylamino]but-2-enoate?
3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-[2-[[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-4-oxobut-2-en-2-yl]amino]ethylamino]but-2-enoate has a molecular weight of 721.04 g/mol, XLogP of 8.93, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 3-[2-[[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-4-oxobut-2-en-2-yl]amino]ethylamino]but-2-enoate is sourced from PubChem (CID 3542611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).