ethane;phenyl 2-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenoxy]acetate

C33H43NO5 — CID 91543623

IUPACethane;phenyl 2-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenoxy]acetate
SMILESCC.CC(C)(C)c1cc(CCC(=O)Nc2ccc(OCC(=O)Oc3ccccc3)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C31H37NO5.C2H6/c1-30(2,3)25-18-21(19-26(29(25)35)31(4,5)6)12-17-27(33)32-22-13-15-23(16-14-22)36-20-28(34)37-24-10-8-7-9-11-24;1-2/h7-11,13-16,18-19,35H,12,17,20H2,1-6H3,(H,32,33);1-2H3
InChIKeyAROKHHMLDLBXFQ-UHFFFAOYSA-N
MW533.71 g/mol
LogP7.57
Rot. Bonds8

About ethane;phenyl 2-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenoxy]acetate

ethane;phenyl 2-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenoxy]acetate (PubChem CID 91543623) has the molecular formula C33H43NO5 and a molecular weight of 533.71 g/mol. Its IUPAC name is ethane;phenyl 2-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenoxy]acetate.

Molecular Properties

Compound Nameethane;phenyl 2-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenoxy]acetate
PubChem CID91543623
Molecular FormulaC33H43NO5
Molecular Weight533.71 g/mol
Exact Mass533.31
IUPAC Nameethane;phenyl 2-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenoxy]acetate
SMILESCC.CC(C)(C)c1cc(CCC(=O)Nc2ccc(OCC(=O)Oc3ccccc3)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C31H37NO5.C2H6/c1-30(2,3)25-18-21(19-26(29(25)35)31(4,5)6)12-17-27(33)32-22-13-15-23(16-14-22)36-20-28(34)37-24-10-8-7-9-11-24;1-2/h7-11,13-16,18-19,35H,12,17,20H2,1-6H3,(H,32,33);1-2H3
InChIKeyAROKHHMLDLBXFQ-UHFFFAOYSA-N
XLogP7.57
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.71
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 139663069
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-(2-hydroxypropoxy)phenyl]propanamide
CID 143450502
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenyl]propanamide
CID 18941460
2-[4-(3-phenylpropanoylamino)phenoxy]acetate
CID 2231593
2,6-ditert-butyl-4-propylphenol;methyl 2-[4-(methylamino)phenoxy]acetate
CID 143450497
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-methylphenyl)-N-(4-methoxyphenyl)propanamide
CID 59266075
3-[3-[[2-(4-anilinoanilino)-2-oxoethyl]sulfanylmethyl]-5-tert-butyl-4-hydroxyphenyl]-N-(4-anilinophenyl)propanamide
CID 54371371
disodium;2,2-bis(hydroxymethyl)propane-1,3-diol;bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-(2-oxopropoxy)phenyl]propanamide);2,2-diethylbutyl 2-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenoxy]acetate;2,2,3,3,4,4-hexakis(hydroxymethyl)pentane-1,5-diol;[5-hydroxy-2,2,3,3,4,4-hexakis(hydroxymethyl)pentyl] 2-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenoxy]acetate;bis(methyl 2-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenoxy]acetate);diacetate
CID 159707464
3-(3,5-ditert-butyl-4-methylphenyl)-N-(4-octoxyphenyl)propanamide
CID 58031341
3-phenyl-N-[4-(2-phenylethoxy)phenyl]propanamide
CID 17066904
[2-(4-tert-butylanilino)-2-oxoethyl] 2-[(2-phenoxyacetyl)amino]acetate
CID 42964669

Frequently Asked Questions

What is the IUPAC name of ethane;phenyl 2-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenoxy]acetate?
The IUPAC name of ethane;phenyl 2-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenoxy]acetate (CID 91543623) is ethane;phenyl 2-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenoxy]acetate.
What is the SMILES notation for ethane;phenyl 2-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenoxy]acetate?
The canonical SMILES for ethane;phenyl 2-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenoxy]acetate is CC.CC(C)(C)c1cc(CCC(=O)Nc2ccc(OCC(=O)Oc3ccccc3)cc2)cc(C(C)(C)C)c1O.
What is the InChIKey of ethane;phenyl 2-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenoxy]acetate?
The InChIKey is AROKHHMLDLBXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO5.C2H6/c1-30(2,3)25-18-21(19-26(29(25)35)31(4,5)6)12-17-27(33)32-22-13-15-23(16-14-22)36-20-28(34)37-24-10-8-7-9-11-24;1-2/h7-11,13-16,18-19,35H,12,17,20H2,1-6H3,(H,32,33);1-2H3.
What are the key properties of ethane;phenyl 2-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenoxy]acetate?
ethane;phenyl 2-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenoxy]acetate has a molecular weight of 533.71 g/mol, XLogP of 7.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;phenyl 2-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenoxy]acetate is sourced from PubChem (CID 91543623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).