3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoyl chloride

C28H39ClO3 — CID 156861647

IUPAC3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoyl chloride
SMILESCC(C)(C)c1cc(Cc2cc(CCC(=O)Cl)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H39ClO3/c1-26(2,3)20-15-19(25(32)22(16-20)28(7,8)9)14-18-12-17(10-11-23(29)30)13-21(24(18)31)27(4,5)6/h12-13,15-16,31-32H,10-11,14H2,1-9H3
InChIKeyBFTVLJLQGVJILM-UHFFFAOYSA-N
MW459.07 g/mol
LogP7.28
Rot. Bonds5

About 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoyl chloride

3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoyl chloride (PubChem CID 156861647) has the molecular formula C28H39ClO3 and a molecular weight of 459.07 g/mol. Its IUPAC name is 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoyl chloride.

Molecular Properties

Compound Name3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoyl chloride
PubChem CID156861647
Molecular FormulaC28H39ClO3
Molecular Weight459.07 g/mol
Exact Mass458.26
IUPAC Name3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoyl chloride
SMILESCC(C)(C)c1cc(Cc2cc(CCC(=O)Cl)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H39ClO3/c1-26(2,3)20-15-19(25(32)22(16-20)28(7,8)9)14-18-12-17(10-11-23(29)30)13-21(24(18)31)27(4,5)6/h12-13,15-16,31-32H,10-11,14H2,1-9H3
InChIKeyBFTVLJLQGVJILM-UHFFFAOYSA-N
XLogP7.28
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.07
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

calcium;3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoic acid;hydride
CID 174104458
1-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-4-hydroxypentan-3-one
CID 169276217
4-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-1-methoxybutan-2-one
CID 169276201
[3,5-bis[3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoyloxymethyl]-2,4,6-trimethylphenyl]methyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate
CID 170246362
octadecyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate
CID 156861639
trisodium;2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenol;phosphate
CID 159744208
2,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol
CID 19352850
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4,6-dimethylphenol
CID 139625941
2,4-ditert-butyl-6-[(4-tert-butylphenyl)methyl]phenol
CID 11792333
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 3810668
calcium;3-(3,5-ditert-butyl-2-hydroxyphenyl)propanoic acid;carbonate
CID 174722916
5-[3-tert-butyl-5-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-hydroxyphenyl]-2-methylidenepentanoic acid
CID 21107860

Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoyl chloride?
The IUPAC name of 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoyl chloride (CID 156861647) is 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoyl chloride.
What is the SMILES notation for 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoyl chloride?
The canonical SMILES for 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoyl chloride is CC(C)(C)c1cc(Cc2cc(CCC(=O)Cl)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoyl chloride?
The InChIKey is BFTVLJLQGVJILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39ClO3/c1-26(2,3)20-15-19(25(32)22(16-20)28(7,8)9)14-18-12-17(10-11-23(29)30)13-21(24(18)31)27(4,5)6/h12-13,15-16,31-32H,10-11,14H2,1-9H3.
What are the key properties of 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoyl chloride?
3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoyl chloride has a molecular weight of 459.07 g/mol, XLogP of 7.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoyl chloride is sourced from PubChem (CID 156861647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).