3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-[[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-5-prop-1-en-2-ylphenyl]methyl]-4-hydroxyphenyl]propanamide

C50H66N2O5 — CID 89079945

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-[[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-5-prop-1-en-2-ylphenyl]methyl]-4-hydroxyphenyl]propanamide
SMILESC=C(C)c1cc(Cc2cc(NC(=O)CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)ccc2O)cc(NC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1
InChIInChI=1S/C50H66N2O5/c1-30(2)34-21-33(23-37(28-34)52-44(55)20-16-32-26-40(49(9,10)11)46(57)41(27-32)50(12,13)14)22-35-29-36(17-18-42(35)53)51-43(54)19-15-31-24-38(47(3,4)5)45(56)39(25-31)48(6,7)8/h17-18,21,23-29,53,56-57H,1,15-16,19-20,22H2,2-14H3,(H,51,54)(H,52,55)
InChIKeyPQDGPEHXKACUAY-UHFFFAOYSA-N
MW775.09 g/mol
LogP11.76
Rot. Bonds11

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-[[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-5-prop-1-en-2-ylphenyl]methyl]-4-hydroxyphenyl]propanamide

3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-[[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-5-prop-1-en-2-ylphenyl]methyl]-4-hydroxyphenyl]propanamide (PubChem CID 89079945) has the molecular formula C50H66N2O5 and a molecular weight of 775.09 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-[[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-5-prop-1-en-2-ylphenyl]methyl]-4-hydroxyphenyl]propanamide.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-[[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-5-prop-1-en-2-ylphenyl]methyl]-4-hydroxyphenyl]propanamide
PubChem CID89079945
Molecular FormulaC50H66N2O5
Molecular Weight775.09 g/mol
Exact Mass774.50
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-[[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-5-prop-1-en-2-ylphenyl]methyl]-4-hydroxyphenyl]propanamide
SMILESC=C(C)c1cc(Cc2cc(NC(=O)CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)ccc2O)cc(NC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1
InChIInChI=1S/C50H66N2O5/c1-30(2)34-21-33(23-37(28-34)52-44(55)20-16-32-26-40(49(9,10)11)46(57)41(27-32)50(12,13)14)22-35-29-36(17-18-42(35)53)51-43(54)19-15-31-24-38(47(3,4)5)45(56)39(25-31)48(6,7)8/h17-18,21,23-29,53,56-57H,1,15-16,19-20,22H2,2-14H3,(H,51,54)(H,52,55)
InChIKeyPQDGPEHXKACUAY-UHFFFAOYSA-N
XLogP11.76
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.09
LogP ≤ 511.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-[[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-5-prop-1-en-2-ylphenyl]methyl]-4-hydroxyphenyl]propanamide with MolForge

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Related Compounds

N-[3-[[3-tert-butyl-5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenyl]methyl]-4-hydroxyphenyl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide
CID 89077882
N-[3-[[2-decoxy-5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-3-methylphenyl]methyl]-4-hydroxyphenyl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide
CID 143303161
3-(3,5-ditert-butyl-4-methylphenyl)-N-(4-hydroxy-3-methylphenyl)propanamide
CID 58729892
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-hydroxybenzene-5-id-1-yl)propanamide;ethane;yttrium
CID 58729890
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenyl]propanamide
CID 18941460
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-methylpropanamide;propane
CID 142558013
N'-acetyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanehydrazide
CID 741717
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-(2-hydroxypropoxy)phenyl]propanamide
CID 143450502
4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2,3-triol
CID 139747892
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[1,1,2,2,3,3,4,4,5,5,6,6-dodecadeuterio-6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]hexyl]propanamide
CID 169433654
2-N'-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]-1-N'-methylethanedihydrazide
CID 145389700
3-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylphenyl)-N-[3,5-dimethyl-4-(4-methylpentan-2-yloxy)phenyl]propanamide
CID 87436228

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-[[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-5-prop-1-en-2-ylphenyl]methyl]-4-hydroxyphenyl]propanamide?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-[[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-5-prop-1-en-2-ylphenyl]methyl]-4-hydroxyphenyl]propanamide (CID 89079945) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-[[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-5-prop-1-en-2-ylphenyl]methyl]-4-hydroxyphenyl]propanamide.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-[[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-5-prop-1-en-2-ylphenyl]methyl]-4-hydroxyphenyl]propanamide?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-[[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-5-prop-1-en-2-ylphenyl]methyl]-4-hydroxyphenyl]propanamide is C=C(C)c1cc(Cc2cc(NC(=O)CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)ccc2O)cc(NC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-[[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-5-prop-1-en-2-ylphenyl]methyl]-4-hydroxyphenyl]propanamide?
The InChIKey is PQDGPEHXKACUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H66N2O5/c1-30(2)34-21-33(23-37(28-34)52-44(55)20-16-32-26-40(49(9,10)11)46(57)41(27-32)50(12,13)14)22-35-29-36(17-18-42(35)53)51-43(54)19-15-31-24-38(47(3,4)5)45(56)39(25-31)48(6,7)8/h17-18,21,23-29,53,56-57H,1,15-16,19-20,22H2,2-14H3,(H,51,54)(H,52,55).
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-[[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-5-prop-1-en-2-ylphenyl]methyl]-4-hydroxyphenyl]propanamide?
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-[[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-5-prop-1-en-2-ylphenyl]methyl]-4-hydroxyphenyl]propanamide has a molecular weight of 775.09 g/mol, XLogP of 11.76, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-[[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-5-prop-1-en-2-ylphenyl]methyl]-4-hydroxyphenyl]propanamide is sourced from PubChem (CID 89079945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).