[4-[2-(4-acetyloxyphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[2-(4-methoxyphenyl)propan-2-yl]benzoate

C36H38O6 — CID 20730190

IUPAC[4-[2-(4-acetyloxyphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[2-(4-methoxyphenyl)propan-2-yl]benzoate
SMILESCOc1ccc(C(C)(C)c2ccc(C(=O)Oc3ccc(C(C)(CCCO)c4ccc(OC(C)=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H38O6/c1-25(38)41-32-19-13-29(14-20-32)36(4,23-6-24-37)30-15-21-33(22-16-30)42-34(39)26-7-9-27(10-8-26)35(2,3)28-11-17-31(40-5)18-12-28/h7-22,37H,6,23-24H2,1-5H3
InChIKeyWARUQPQVFVJDPJ-UHFFFAOYSA-N
MW566.69 g/mol
LogP7.24
Rot. Bonds11

About [4-[2-(4-acetyloxyphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[2-(4-methoxyphenyl)propan-2-yl]benzoate

[4-[2-(4-acetyloxyphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[2-(4-methoxyphenyl)propan-2-yl]benzoate (PubChem CID 20730190) has the molecular formula C36H38O6 and a molecular weight of 566.69 g/mol. Its IUPAC name is [4-[2-(4-acetyloxyphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[2-(4-methoxyphenyl)propan-2-yl]benzoate.

Molecular Properties

Compound Name[4-[2-(4-acetyloxyphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[2-(4-methoxyphenyl)propan-2-yl]benzoate
PubChem CID20730190
Molecular FormulaC36H38O6
Molecular Weight566.69 g/mol
Exact Mass566.27
IUPAC Name[4-[2-(4-acetyloxyphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[2-(4-methoxyphenyl)propan-2-yl]benzoate
SMILESCOc1ccc(C(C)(C)c2ccc(C(=O)Oc3ccc(C(C)(CCCO)c4ccc(OC(C)=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H38O6/c1-25(38)41-32-19-13-29(14-20-32)36(4,23-6-24-37)30-15-21-33(22-16-30)42-34(39)26-7-9-27(10-8-26)35(2,3)28-11-17-31(40-5)18-12-28/h7-22,37H,6,23-24H2,1-5H3
InChIKeyWARUQPQVFVJDPJ-UHFFFAOYSA-N
XLogP7.24
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.69
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 22947159
ethane;methane;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 159845877
[4-[2-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] benzoate;phenyl acetate;propan-2-one
CID 159781668
[4-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl] benzoate
CID 22959507
[4-(4-acetyloxyphenyl)phenyl] 4-methoxybenzoate
CID 166041764
1-[diphenyl(phenyl)methyl]-4-methoxybenzene;[4-[5-hydroxy-2-(4-hydroxyphenyl)pentan-2-yl]phenyl] acetate;oxocobalt
CID 89125385
methyl 4-[2-(4-methoxyphenyl)propan-2-yl]benzoate
CID 122488284
1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene;terephthalic acid
CID 22421309
[4-(2-methylbutan-2-yl)phenyl] 4-methoxybenzoate
CID 23010917
[4-[2-[4-[4-(methoxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(methoxymethoxy)benzoate
CID 58090351
3-O-[4-[2-[4-(4-acetylbenzoyl)oxyphenyl]butan-2-yl]phenyl] 1-O-[4-[2-(4-methoxyphenyl)butan-2-yl]phenyl] benzene-1,3-dicarboxylate
CID 59832617
[4-[1-(4-methoxyphenyl)cyclohexyl]phenyl] acetate;[4-[2-(4-methoxyphenyl)pentadecan-2-yl]phenyl] acetate
CID 91405269

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-acetyloxyphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[2-(4-methoxyphenyl)propan-2-yl]benzoate?
The IUPAC name of [4-[2-(4-acetyloxyphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[2-(4-methoxyphenyl)propan-2-yl]benzoate (CID 20730190) is [4-[2-(4-acetyloxyphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[2-(4-methoxyphenyl)propan-2-yl]benzoate.
What is the SMILES notation for [4-[2-(4-acetyloxyphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[2-(4-methoxyphenyl)propan-2-yl]benzoate?
The canonical SMILES for [4-[2-(4-acetyloxyphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[2-(4-methoxyphenyl)propan-2-yl]benzoate is COc1ccc(C(C)(C)c2ccc(C(=O)Oc3ccc(C(C)(CCCO)c4ccc(OC(C)=O)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[2-(4-acetyloxyphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[2-(4-methoxyphenyl)propan-2-yl]benzoate?
The InChIKey is WARUQPQVFVJDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38O6/c1-25(38)41-32-19-13-29(14-20-32)36(4,23-6-24-37)30-15-21-33(22-16-30)42-34(39)26-7-9-27(10-8-26)35(2,3)28-11-17-31(40-5)18-12-28/h7-22,37H,6,23-24H2,1-5H3.
What are the key properties of [4-[2-(4-acetyloxyphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[2-(4-methoxyphenyl)propan-2-yl]benzoate?
[4-[2-(4-acetyloxyphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[2-(4-methoxyphenyl)propan-2-yl]benzoate has a molecular weight of 566.69 g/mol, XLogP of 7.24, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-acetyloxyphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[2-(4-methoxyphenyl)propan-2-yl]benzoate is sourced from PubChem (CID 20730190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).