(4-cyanophenyl) 4-[4-(2-methylbutanoyloxy)butoxy]benzoate;octyl 2-methylbutanoate

C36H51NO7 — CID 165103149

IUPAC(4-cyanophenyl) 4-[4-(2-methylbutanoyloxy)butoxy]benzoate;octyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1.CCCCCCCCOC(=O)C(C)CC
InChIInChI=1S/C23H25NO5.C13H26O2/c1-3-17(2)22(25)28-15-5-4-14-27-20-12-8-19(9-13-20)23(26)29-21-10-6-18(16-24)7-11-21;1-4-6-7-8-9-10-11-15-13(14)12(3)5-2/h6-13,17H,3-5,14-15H2,1-2H3;12H,4-11H2,1-3H3
InChIKeyYRHWPKMAUQFEOE-UHFFFAOYSA-N
MW609.80 g/mol
LogP8.46
Rot. Bonds19

About (4-cyanophenyl) 4-[4-(2-methylbutanoyloxy)butoxy]benzoate;octyl 2-methylbutanoate

(4-cyanophenyl) 4-[4-(2-methylbutanoyloxy)butoxy]benzoate;octyl 2-methylbutanoate (PubChem CID 165103149) has the molecular formula C36H51NO7 and a molecular weight of 609.80 g/mol. Its IUPAC name is (4-cyanophenyl) 4-[4-(2-methylbutanoyloxy)butoxy]benzoate;octyl 2-methylbutanoate.

Molecular Properties

Compound Name(4-cyanophenyl) 4-[4-(2-methylbutanoyloxy)butoxy]benzoate;octyl 2-methylbutanoate
PubChem CID165103149
Molecular FormulaC36H51NO7
Molecular Weight609.80 g/mol
Exact Mass609.37
IUPAC Name(4-cyanophenyl) 4-[4-(2-methylbutanoyloxy)butoxy]benzoate;octyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1.CCCCCCCCOC(=O)C(C)CC
InChIInChI=1S/C23H25NO5.C13H26O2/c1-3-17(2)22(25)28-15-5-4-14-27-20-12-8-19(9-13-20)23(26)29-21-10-6-18(16-24)7-11-21;1-4-6-7-8-9-10-11-15-13(14)12(3)5-2/h6-13,17H,3-5,14-15H2,1-2H3;12H,4-11H2,1-3H3
InChIKeyYRHWPKMAUQFEOE-UHFFFAOYSA-N
XLogP8.46
TPSA111.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.80
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
CID 122231894
[4-(2-methylbutanoyloxy)phenyl] 4-nonoxybenzoate
CID 70404404
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
(4-cyanophenyl) 4-heptoxycarbonyloxybenzoate
CID 21404279
[4-(4-methylphenoxy)carbonylphenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate
CID 168747448
[4-(4-methoxyphenyl)phenyl] 4-[6-(2-methylbutanoyloxy)hexoxy]benzoate
CID 153445029
4-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]carbonylphenyl] 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate
CID 168764558
3-[4-[2-(4-cyanophenyl)ethynyl]phenoxy]propyl 2-methylbutanoate
CID 22976450
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 4-[4-(2-methylbutanoyloxy)butoxy]benzoate;octyl 2-methylbutanoate?
The IUPAC name of (4-cyanophenyl) 4-[4-(2-methylbutanoyloxy)butoxy]benzoate;octyl 2-methylbutanoate (CID 165103149) is (4-cyanophenyl) 4-[4-(2-methylbutanoyloxy)butoxy]benzoate;octyl 2-methylbutanoate.
What is the SMILES notation for (4-cyanophenyl) 4-[4-(2-methylbutanoyloxy)butoxy]benzoate;octyl 2-methylbutanoate?
The canonical SMILES for (4-cyanophenyl) 4-[4-(2-methylbutanoyloxy)butoxy]benzoate;octyl 2-methylbutanoate is CCC(C)C(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1.CCCCCCCCOC(=O)C(C)CC.
What is the InChIKey of (4-cyanophenyl) 4-[4-(2-methylbutanoyloxy)butoxy]benzoate;octyl 2-methylbutanoate?
The InChIKey is YRHWPKMAUQFEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5.C13H26O2/c1-3-17(2)22(25)28-15-5-4-14-27-20-12-8-19(9-13-20)23(26)29-21-10-6-18(16-24)7-11-21;1-4-6-7-8-9-10-11-15-13(14)12(3)5-2/h6-13,17H,3-5,14-15H2,1-2H3;12H,4-11H2,1-3H3.
What are the key properties of (4-cyanophenyl) 4-[4-(2-methylbutanoyloxy)butoxy]benzoate;octyl 2-methylbutanoate?
(4-cyanophenyl) 4-[4-(2-methylbutanoyloxy)butoxy]benzoate;octyl 2-methylbutanoate has a molecular weight of 609.80 g/mol, XLogP of 8.46, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 4-[4-(2-methylbutanoyloxy)butoxy]benzoate;octyl 2-methylbutanoate is sourced from PubChem (CID 165103149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).