methyl 4-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoate

C23H28O4 — CID 14096576

IUPACmethyl 4-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C23H28O4/c1-22(2,3)17-12-16(13-18(20(17)25)23(4,5)6)19(24)14-8-10-15(11-9-14)21(26)27-7/h8-13,25H,1-7H3
InChIKeyOSEARIXWNXMXKJ-UHFFFAOYSA-N
MW368.47 g/mol
LogP5.00
Rot. Bonds3

About methyl 4-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoate

methyl 4-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoate (PubChem CID 14096576) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is methyl 4-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoate
PubChem CID14096576
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Namemethyl 4-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C23H28O4/c1-22(2,3)17-12-16(13-18(20(17)25)23(4,5)6)19(24)14-8-10-15(11-9-14)21(26)27-7/h8-13,25H,1-7H3
InChIKeyOSEARIXWNXMXKJ-UHFFFAOYSA-N
XLogP5.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-tert-butyl-5-[5-(3-tert-butyl-2-hydroxy-5-methoxycarbonylphenyl)-2,5-dimethylhexan-2-yl]-4-hydroxybenzoate
CID 146363427
methyl 3,4-ditert-butylbenzoate
CID 14173309
bis(3-tert-butyl-4-hydroxyphenyl)methanone
CID 57066598
methyl 3-tert-butyl-4-hydroperoxybenzoate
CID 143859954
methyl 3-tert-butyl-5-[3-[3-[5-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2,5-dimethylhexan-2-yl]-2,5-dihydroxyphenyl]-2,3-dimethylbutan-2-yl]-4-hydroxybenzoate
CID 142287638
ethyl 4-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]benzoate
CID 86605115
1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 616296
[4-(3,5-ditert-butyl-4-hydroxybenzoyl)-3-hydroxyphenyl] 3,5-ditert-butyl-4-hydroxybenzoate
CID 19733940
methyl 3-tert-butyl-4-formamidobenzoate
CID 168652003
methyl 4-[4-(3,4-dichlorobenzoyl)benzoyl]benzoate
CID 10409472
(3,5-ditert-butyl-4-hydroxyphenyl)-(2,4,6-trimethylphenyl)methanone
CID 25142145
ethyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)benzoate
CID 11068212

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoate?
The IUPAC name of methyl 4-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoate (CID 14096576) is methyl 4-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoate.
What is the SMILES notation for methyl 4-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoate?
The canonical SMILES for methyl 4-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoate is COC(=O)c1ccc(C(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1.
What is the InChIKey of methyl 4-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoate?
The InChIKey is OSEARIXWNXMXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4/c1-22(2,3)17-12-16(13-18(20(17)25)23(4,5)6)19(24)14-8-10-15(11-9-14)21(26)27-7/h8-13,25H,1-7H3.
What are the key properties of methyl 4-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoate?
methyl 4-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoate has a molecular weight of 368.47 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoate is sourced from PubChem (CID 14096576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).