[4-(4-methoxyphenyl)phenyl] 4-[6-(2-methylbutanoyloxy)hexoxy]benzoate

C31H36O6 — CID 153445029

IUPAC[4-(4-methoxyphenyl)phenyl] 4-[6-(2-methylbutanoyloxy)hexoxy]benzoate
SMILESCCC(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C31H36O6/c1-4-23(2)30(32)36-22-8-6-5-7-21-35-28-17-13-26(14-18-28)31(33)37-29-19-11-25(12-20-29)24-9-15-27(34-3)16-10-24/h9-20,23H,4-8,21-22H2,1-3H3
InChIKeyHFQHRCGWJGWGNG-UHFFFAOYSA-N
MW504.62 g/mol
LogP7.11
Rot. Bonds14

About [4-(4-methoxyphenyl)phenyl] 4-[6-(2-methylbutanoyloxy)hexoxy]benzoate

[4-(4-methoxyphenyl)phenyl] 4-[6-(2-methylbutanoyloxy)hexoxy]benzoate (PubChem CID 153445029) has the molecular formula C31H36O6 and a molecular weight of 504.62 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)phenyl] 4-[6-(2-methylbutanoyloxy)hexoxy]benzoate.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)phenyl] 4-[6-(2-methylbutanoyloxy)hexoxy]benzoate
PubChem CID153445029
Molecular FormulaC31H36O6
Molecular Weight504.62 g/mol
Exact Mass504.25
IUPAC Name[4-(4-methoxyphenyl)phenyl] 4-[6-(2-methylbutanoyloxy)hexoxy]benzoate
SMILESCCC(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C31H36O6/c1-4-23(2)30(32)36-22-8-6-5-7-21-35-28-17-13-26(14-18-28)31(33)37-29-19-11-25(12-20-29)24-9-15-27(34-3)16-10-24/h9-20,23H,4-8,21-22H2,1-3H3
InChIKeyHFQHRCGWJGWGNG-UHFFFAOYSA-N
XLogP7.11
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.62
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(4-methoxyphenyl)phenoxy]hexyl 2-methylbutanoate
CID 22983350
[4-(4-methoxyphenyl)phenyl] 4-[2-(2-methylbutanoyloxy)ethoxy]benzoate;methyl 4-[4-[4-[2-(2-methylbutanoyloxy)ethoxy]benzoyl]oxyphenyl]benzoate
CID 160882435
[4-(4-methylphenoxy)carbonylphenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate
CID 168747448
[4-(2-methylbutanoyloxy)phenyl] 4-nonoxybenzoate
CID 70404404
(4-cyanophenyl) 4-[4-(2-methylbutanoyloxy)butoxy]benzoate;octyl 2-methylbutanoate
CID 165103149
[4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 101022439
(4-methoxyphenyl) 4-hexadecoxybenzoate
CID 4038467
[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate
CID 101015406
(4-octoxyphenyl) 4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenyl]benzoate
CID 14419460
[4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 102143005
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
(4-methoxyphenyl) 4-pentoxybenzoate
CID 23011479

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)phenyl] 4-[6-(2-methylbutanoyloxy)hexoxy]benzoate?
The IUPAC name of [4-(4-methoxyphenyl)phenyl] 4-[6-(2-methylbutanoyloxy)hexoxy]benzoate (CID 153445029) is [4-(4-methoxyphenyl)phenyl] 4-[6-(2-methylbutanoyloxy)hexoxy]benzoate.
What is the SMILES notation for [4-(4-methoxyphenyl)phenyl] 4-[6-(2-methylbutanoyloxy)hexoxy]benzoate?
The canonical SMILES for [4-(4-methoxyphenyl)phenyl] 4-[6-(2-methylbutanoyloxy)hexoxy]benzoate is CCC(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC)cc3)cc2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)phenyl] 4-[6-(2-methylbutanoyloxy)hexoxy]benzoate?
The InChIKey is HFQHRCGWJGWGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O6/c1-4-23(2)30(32)36-22-8-6-5-7-21-35-28-17-13-26(14-18-28)31(33)37-29-19-11-25(12-20-29)24-9-15-27(34-3)16-10-24/h9-20,23H,4-8,21-22H2,1-3H3.
What are the key properties of [4-(4-methoxyphenyl)phenyl] 4-[6-(2-methylbutanoyloxy)hexoxy]benzoate?
[4-(4-methoxyphenyl)phenyl] 4-[6-(2-methylbutanoyloxy)hexoxy]benzoate has a molecular weight of 504.62 g/mol, XLogP of 7.11, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)phenyl] 4-[6-(2-methylbutanoyloxy)hexoxy]benzoate is sourced from PubChem (CID 153445029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).