(2-phenoxycarbonylphenyl) 3-(2,4-ditert-butylphenyl)-2-(3,5-ditert-butylphenyl)-4-hydroxybenzoate

C48H54O5 — CID 57112288

IUPAC(2-phenoxycarbonylphenyl) 3-(2,4-ditert-butylphenyl)-2-(3,5-ditert-butylphenyl)-4-hydroxybenzoate
SMILESCC(C)(C)c1cc(-c2c(C(=O)Oc3ccccc3C(=O)Oc3ccccc3)ccc(O)c2-c2ccc(C(C)(C)C)cc2C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C48H54O5/c1-45(2,3)31-22-23-35(38(29-31)48(10,11)12)42-39(49)25-24-37(41(42)30-26-32(46(4,5)6)28-33(27-30)47(7,8)9)44(51)53-40-21-17-16-20-36(40)43(50)52-34-18-14-13-15-19-34/h13-29,49H,1-12H3
InChIKeyHEUFJQGVULIFHQ-UHFFFAOYSA-N
MW710.96 g/mol
LogP12.35
Rot. Bonds6

About (2-phenoxycarbonylphenyl) 3-(2,4-ditert-butylphenyl)-2-(3,5-ditert-butylphenyl)-4-hydroxybenzoate

(2-phenoxycarbonylphenyl) 3-(2,4-ditert-butylphenyl)-2-(3,5-ditert-butylphenyl)-4-hydroxybenzoate (PubChem CID 57112288) has the molecular formula C48H54O5 and a molecular weight of 710.96 g/mol. Its IUPAC name is (2-phenoxycarbonylphenyl) 3-(2,4-ditert-butylphenyl)-2-(3,5-ditert-butylphenyl)-4-hydroxybenzoate.

Molecular Properties

Compound Name(2-phenoxycarbonylphenyl) 3-(2,4-ditert-butylphenyl)-2-(3,5-ditert-butylphenyl)-4-hydroxybenzoate
PubChem CID57112288
Molecular FormulaC48H54O5
Molecular Weight710.96 g/mol
Exact Mass710.40
IUPAC Name(2-phenoxycarbonylphenyl) 3-(2,4-ditert-butylphenyl)-2-(3,5-ditert-butylphenyl)-4-hydroxybenzoate
SMILESCC(C)(C)c1cc(-c2c(C(=O)Oc3ccccc3C(=O)Oc3ccccc3)ccc(O)c2-c2ccc(C(C)(C)C)cc2C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C48H54O5/c1-45(2,3)31-22-23-35(38(29-31)48(10,11)12)42-39(49)25-24-37(41(42)30-26-32(46(4,5)6)28-33(27-30)47(7,8)9)44(51)53-40-21-17-16-20-36(40)43(50)52-34-18-14-13-15-19-34/h13-29,49H,1-12H3
InChIKeyHEUFJQGVULIFHQ-UHFFFAOYSA-N
XLogP12.35
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.96
LogP ≤ 512.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-phenoxycarbonylphenyl) 4-(2-tert-butylphenyl)-2-hydroxybenzoate
CID 70637339
[2-(2,4-ditert-butylphenyl)-3-hydroxyphenyl] benzoate
CID 56612248
[2-(2,4-ditert-butyl-6-methylphenyl)phenyl] 2-hydroxybenzoate
CID 123496270
methyl 4-tert-butyl-2-phenoxycarbonyloxybenzoate
CID 19107218
[2-(2,4-ditert-butylphenyl)-3-phenylphenoxy]-oxophosphanium
CID 150828003
3-(2,4-ditert-butylphenyl)-2-phenoxybenzoic acid
CID 91143046
methyl 2-(2-tert-butylphenyl)-3-carboxyoxybenzoate
CID 67766878
phenyl 2-tert-butyl-4-methylbenzoate
CID 141190879
1-O-phenyl 2-O-(2,4,6-tritert-butylphenyl) oxalate
CID 15254869
2-(2,4-ditert-butylphenyl)-1-phenyl-3-phosphorosooxybenzene
CID 150828004
[4-(2-phenylpropan-2-yl)phenyl] 2-hydroxy-5-(2-phenylpropan-2-yl)benzoate
CID 23468248
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]carbonyloxybenzoate
CID 89098058

Frequently Asked Questions

What is the IUPAC name of (2-phenoxycarbonylphenyl) 3-(2,4-ditert-butylphenyl)-2-(3,5-ditert-butylphenyl)-4-hydroxybenzoate?
The IUPAC name of (2-phenoxycarbonylphenyl) 3-(2,4-ditert-butylphenyl)-2-(3,5-ditert-butylphenyl)-4-hydroxybenzoate (CID 57112288) is (2-phenoxycarbonylphenyl) 3-(2,4-ditert-butylphenyl)-2-(3,5-ditert-butylphenyl)-4-hydroxybenzoate.
What is the SMILES notation for (2-phenoxycarbonylphenyl) 3-(2,4-ditert-butylphenyl)-2-(3,5-ditert-butylphenyl)-4-hydroxybenzoate?
The canonical SMILES for (2-phenoxycarbonylphenyl) 3-(2,4-ditert-butylphenyl)-2-(3,5-ditert-butylphenyl)-4-hydroxybenzoate is CC(C)(C)c1cc(-c2c(C(=O)Oc3ccccc3C(=O)Oc3ccccc3)ccc(O)c2-c2ccc(C(C)(C)C)cc2C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of (2-phenoxycarbonylphenyl) 3-(2,4-ditert-butylphenyl)-2-(3,5-ditert-butylphenyl)-4-hydroxybenzoate?
The InChIKey is HEUFJQGVULIFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54O5/c1-45(2,3)31-22-23-35(38(29-31)48(10,11)12)42-39(49)25-24-37(41(42)30-26-32(46(4,5)6)28-33(27-30)47(7,8)9)44(51)53-40-21-17-16-20-36(40)43(50)52-34-18-14-13-15-19-34/h13-29,49H,1-12H3.
What are the key properties of (2-phenoxycarbonylphenyl) 3-(2,4-ditert-butylphenyl)-2-(3,5-ditert-butylphenyl)-4-hydroxybenzoate?
(2-phenoxycarbonylphenyl) 3-(2,4-ditert-butylphenyl)-2-(3,5-ditert-butylphenyl)-4-hydroxybenzoate has a molecular weight of 710.96 g/mol, XLogP of 12.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenoxycarbonylphenyl) 3-(2,4-ditert-butylphenyl)-2-(3,5-ditert-butylphenyl)-4-hydroxybenzoate is sourced from PubChem (CID 57112288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).