phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

C23H30O3 — CID 139663069

IUPACphenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)(C)c1cc(CCC(=O)Oc2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H30O3/c1-22(2,3)18-14-16(15-19(21(18)25)23(4,5)6)12-13-20(24)26-17-10-8-7-9-11-17/h7-11,14-15,25H,12-13H2,1-6H3
InChIKeyCWZSUOTWEZVSMR-UHFFFAOYSA-N
MW354.49 g/mol
LogP5.53
Rot. Bonds4

About phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 139663069) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namephenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
PubChem CID139663069
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Namephenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)(C)c1cc(CCC(=O)Oc2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H30O3/c1-22(2,3)18-14-16(15-19(21(18)25)23(4,5)6)12-13-20(24)26-17-10-8-7-9-11-17/h7-11,14-15,25H,12-13H2,1-6H3
InChIKeyCWZSUOTWEZVSMR-UHFFFAOYSA-N
XLogP5.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 19379177
ethane;phenyl 2-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenoxy]acetate
CID 91543623
[4-(2,5-dioxopyrrol-1-yl)phenyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 101066239
bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl] oxalate
CID 175496216
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159165409
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phosphane
CID 175291494
[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 161430473
CID 70464798
CID 70464798
octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 158452826
octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 22445844
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)-1-[10-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]anthracen-9-yl]propan-1-one
CID 154019174

Frequently Asked Questions

What is the IUPAC name of phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The IUPAC name of phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (CID 139663069) is phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.
What is the SMILES notation for phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The canonical SMILES for phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is CC(C)(C)c1cc(CCC(=O)Oc2ccccc2)cc(C(C)(C)C)c1O.
What is the InChIKey of phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The InChIKey is CWZSUOTWEZVSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O3/c1-22(2,3)18-14-16(15-19(21(18)25)23(4,5)6)12-13-20(24)26-17-10-8-7-9-11-17/h7-11,14-15,25H,12-13H2,1-6H3.
What are the key properties of phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 354.49 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 139663069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).