[4-(3,5-ditert-butyl-4-hydroxybenzoyl)-3-hydroxyphenyl] 3,5-ditert-butyl-4-hydroxybenzoate

C36H46O6 — CID 19733940

IUPAC[4-(3,5-ditert-butyl-4-hydroxybenzoyl)-3-hydroxyphenyl] 3,5-ditert-butyl-4-hydroxybenzoate
SMILESCC(C)(C)c1cc(C(=O)Oc2ccc(C(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(O)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C36H46O6/c1-33(2,3)24-15-20(16-25(30(24)39)34(4,5)6)29(38)23-14-13-22(19-28(23)37)42-32(41)21-17-26(35(7,8)9)31(40)27(18-21)36(10,11)12/h13-19,37,39-40H,1-12H3
InChIKeyFOOUWOFIVPQDKK-UHFFFAOYSA-N
MW574.76 g/mol
LogP8.44
Rot. Bonds4

About [4-(3,5-ditert-butyl-4-hydroxybenzoyl)-3-hydroxyphenyl] 3,5-ditert-butyl-4-hydroxybenzoate

[4-(3,5-ditert-butyl-4-hydroxybenzoyl)-3-hydroxyphenyl] 3,5-ditert-butyl-4-hydroxybenzoate (PubChem CID 19733940) has the molecular formula C36H46O6 and a molecular weight of 574.76 g/mol. Its IUPAC name is [4-(3,5-ditert-butyl-4-hydroxybenzoyl)-3-hydroxyphenyl] 3,5-ditert-butyl-4-hydroxybenzoate.

Molecular Properties

Compound Name[4-(3,5-ditert-butyl-4-hydroxybenzoyl)-3-hydroxyphenyl] 3,5-ditert-butyl-4-hydroxybenzoate
PubChem CID19733940
Molecular FormulaC36H46O6
Molecular Weight574.76 g/mol
Exact Mass574.33
IUPAC Name[4-(3,5-ditert-butyl-4-hydroxybenzoyl)-3-hydroxyphenyl] 3,5-ditert-butyl-4-hydroxybenzoate
SMILESCC(C)(C)c1cc(C(=O)Oc2ccc(C(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(O)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C36H46O6/c1-33(2,3)24-15-20(16-25(30(24)39)34(4,5)6)29(38)23-14-13-22(19-28(23)37)42-32(41)21-17-26(35(7,8)9)31(40)27(18-21)36(10,11)12/h13-19,37,39-40H,1-12H3
InChIKeyFOOUWOFIVPQDKK-UHFFFAOYSA-N
XLogP8.44
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.76
LogP ≤ 58.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3,5-ditert-butyl-4-hydroxyphenyl)methyl N-[6-[(4-benzoyl-3-hydroxyphenoxy)carbonylamino]hexyl]carbamate
CID 100921176
methyl 4-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoate
CID 14096576
(3,5-ditert-butylphenyl)-(2,4-dihydroxyphenyl)methanone
CID 18186012
(4-tert-butyl-3-hydroxyphenyl) hydrogen carbonate
CID 87705935
(4-tert-butylphenyl)-(4-ethoxy-2-hydroxyphenyl)methanone
CID 151405444
4-(2-hydroxy-4-methoxybenzoyl)benzoic acid
CID 22162022
[6-(3,4,5-trihydroxybenzoyl)oxynaphthalen-2-yl] 3,4,5-trihydroxybenzoate
CID 25157655
benzoyl 4-benzoyloxy-2-hydroxybenzoate
CID 150466939
1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 616296
6-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyhexyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 15333522
methyl 3-tert-butyl-5-[5-(3-tert-butyl-2-hydroxy-5-methoxycarbonylphenyl)-2,5-dimethylhexan-2-yl]-4-hydroxybenzoate
CID 146363427
(3-tert-butyl-4-hydroxy-5-methylphenyl) 3,5-diaminobenzoate
CID 163483131

Frequently Asked Questions

What is the IUPAC name of [4-(3,5-ditert-butyl-4-hydroxybenzoyl)-3-hydroxyphenyl] 3,5-ditert-butyl-4-hydroxybenzoate?
The IUPAC name of [4-(3,5-ditert-butyl-4-hydroxybenzoyl)-3-hydroxyphenyl] 3,5-ditert-butyl-4-hydroxybenzoate (CID 19733940) is [4-(3,5-ditert-butyl-4-hydroxybenzoyl)-3-hydroxyphenyl] 3,5-ditert-butyl-4-hydroxybenzoate.
What is the SMILES notation for [4-(3,5-ditert-butyl-4-hydroxybenzoyl)-3-hydroxyphenyl] 3,5-ditert-butyl-4-hydroxybenzoate?
The canonical SMILES for [4-(3,5-ditert-butyl-4-hydroxybenzoyl)-3-hydroxyphenyl] 3,5-ditert-butyl-4-hydroxybenzoate is CC(C)(C)c1cc(C(=O)Oc2ccc(C(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(O)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of [4-(3,5-ditert-butyl-4-hydroxybenzoyl)-3-hydroxyphenyl] 3,5-ditert-butyl-4-hydroxybenzoate?
The InChIKey is FOOUWOFIVPQDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46O6/c1-33(2,3)24-15-20(16-25(30(24)39)34(4,5)6)29(38)23-14-13-22(19-28(23)37)42-32(41)21-17-26(35(7,8)9)31(40)27(18-21)36(10,11)12/h13-19,37,39-40H,1-12H3.
What are the key properties of [4-(3,5-ditert-butyl-4-hydroxybenzoyl)-3-hydroxyphenyl] 3,5-ditert-butyl-4-hydroxybenzoate?
[4-(3,5-ditert-butyl-4-hydroxybenzoyl)-3-hydroxyphenyl] 3,5-ditert-butyl-4-hydroxybenzoate has a molecular weight of 574.76 g/mol, XLogP of 8.44, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-ditert-butyl-4-hydroxybenzoyl)-3-hydroxyphenyl] 3,5-ditert-butyl-4-hydroxybenzoate is sourced from PubChem (CID 19733940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).