[4-(4-cyanophenyl)phenyl] 4-(3-benzoyloxy-2-methylpropoxy)benzoate

C31H25NO5 — CID 59271093

IUPAC[4-(4-cyanophenyl)phenyl] 4-(3-benzoyloxy-2-methylpropoxy)benzoate
SMILESCC(COC(=O)c1ccccc1)COc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C31H25NO5/c1-22(21-36-30(33)26-5-3-2-4-6-26)20-35-28-15-13-27(14-16-28)31(34)37-29-17-11-25(12-18-29)24-9-7-23(19-32)8-10-24/h2-18,22H,20-21H2,1H3
InChIKeyKJQNRFUBJHGGLH-UHFFFAOYSA-N
MW491.54 g/mol
LogP6.32
Rot. Bonds9

About [4-(4-cyanophenyl)phenyl] 4-(3-benzoyloxy-2-methylpropoxy)benzoate

[4-(4-cyanophenyl)phenyl] 4-(3-benzoyloxy-2-methylpropoxy)benzoate (PubChem CID 59271093) has the molecular formula C31H25NO5 and a molecular weight of 491.54 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 4-(3-benzoyloxy-2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 4-(3-benzoyloxy-2-methylpropoxy)benzoate
PubChem CID59271093
Molecular FormulaC31H25NO5
Molecular Weight491.54 g/mol
Exact Mass491.17
IUPAC Name[4-(4-cyanophenyl)phenyl] 4-(3-benzoyloxy-2-methylpropoxy)benzoate
SMILESCC(COC(=O)c1ccccc1)COc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C31H25NO5/c1-22(21-36-30(33)26-5-3-2-4-6-26)20-35-28-15-13-27(14-16-28)31(34)37-29-17-11-25(12-18-29)24-9-7-23(19-32)8-10-24/h2-18,22H,20-21H2,1H3
InChIKeyKJQNRFUBJHGGLH-UHFFFAOYSA-N
XLogP6.32
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.54
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tris[3-[4-(4-cyanophenyl)phenoxy]-2-methylpropyl] benzene-1,3,5-tricarboxylate
CID 102025560
(4-cyanophenyl) 4-(2-methylbutoxy)benzoate
CID 605615
[4-[2-[4-(4-cyanobenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-cyanobenzoate
CID 19742368
[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate
CID 101015406
2-methylbutyl 4-[4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxyphenyl]benzoate
CID 19853401
bis[3-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]-2-methylpropyl] 5-[3-[4-[[4-(4-isocyanophenyl)phenyl]peroxymethyl]phenoxy]propylperoxymethyl]benzene-1,3-dicarboxylate
CID 59271104
[4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate
CID 17149614
[4-(4-cyanophenyl)phenyl] 4-(2-methylbutanoyloxymethoxy)benzoate;[4-[4-(4-methylphenyl)phenyl]phenoxy]methyl 2-methylbutanoate;[4-(4-propoxycarbonylphenoxy)carbonylphenyl] 4-(2-methylbutanoyloxymethoxy)benzoate
CID 158247911
[4-(4-cyanophenyl)phenyl] 4-(6-acetyloxyhexoxy)benzoate
CID 144526746
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
[4-(4-cyanophenyl)phenyl] 4-propylbenzoate
CID 46864020

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 4-(3-benzoyloxy-2-methylpropoxy)benzoate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 4-(3-benzoyloxy-2-methylpropoxy)benzoate (CID 59271093) is [4-(4-cyanophenyl)phenyl] 4-(3-benzoyloxy-2-methylpropoxy)benzoate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 4-(3-benzoyloxy-2-methylpropoxy)benzoate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 4-(3-benzoyloxy-2-methylpropoxy)benzoate is CC(COC(=O)c1ccccc1)COc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 4-(3-benzoyloxy-2-methylpropoxy)benzoate?
The InChIKey is KJQNRFUBJHGGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25NO5/c1-22(21-36-30(33)26-5-3-2-4-6-26)20-35-28-15-13-27(14-16-28)31(34)37-29-17-11-25(12-18-29)24-9-7-23(19-32)8-10-24/h2-18,22H,20-21H2,1H3.
What are the key properties of [4-(4-cyanophenyl)phenyl] 4-(3-benzoyloxy-2-methylpropoxy)benzoate?
[4-(4-cyanophenyl)phenyl] 4-(3-benzoyloxy-2-methylpropoxy)benzoate has a molecular weight of 491.54 g/mol, XLogP of 6.32, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] 4-(3-benzoyloxy-2-methylpropoxy)benzoate is sourced from PubChem (CID 59271093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).