(2-cyano-4-decylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate

C36H47N3O2 — CID 54011730

IUPAC(2-cyano-4-decylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate
SMILESCCCCCCCCCCc1ccc(OC(=O)c2ccc(-c3ncc(CCCCCCCC)cn3)cc2)c(C#N)c1
InChIInChI=1S/C36H47N3O2/c1-3-5-7-9-11-12-14-15-17-29-19-24-34(33(25-29)26-37)41-36(40)32-22-20-31(21-23-32)35-38-27-30(28-39-35)18-16-13-10-8-6-4-2/h19-25,27-28H,3-18H2,1-2H3
InChIKeyKSVKRDABCOFMBH-UHFFFAOYSA-N
MW553.79 g/mol
LogP9.82
Rot. Bonds19

About (2-cyano-4-decylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate

(2-cyano-4-decylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate (PubChem CID 54011730) has the molecular formula C36H47N3O2 and a molecular weight of 553.79 g/mol. Its IUPAC name is (2-cyano-4-decylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate.

Molecular Properties

Compound Name(2-cyano-4-decylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate
PubChem CID54011730
Molecular FormulaC36H47N3O2
Molecular Weight553.79 g/mol
Exact Mass553.37
IUPAC Name(2-cyano-4-decylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate
SMILESCCCCCCCCCCc1ccc(OC(=O)c2ccc(-c3ncc(CCCCCCCC)cn3)cc2)c(C#N)c1
InChIInChI=1S/C36H47N3O2/c1-3-5-7-9-11-12-14-15-17-29-19-24-34(33(25-29)26-37)41-36(40)32-22-20-31(21-23-32)35-38-27-30(28-39-35)18-16-13-10-8-6-4-2/h19-25,27-28H,3-18H2,1-2H3
InChIKeyKSVKRDABCOFMBH-UHFFFAOYSA-N
XLogP9.82
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.79
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2-cyano-4-hexylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate
CID 54281207
(2-cyano-4-pentylphenyl) 4-(4-hexylphenyl)benzoate
CID 54516684
(2,3-dicyano-4-nonoxyphenyl) 4-(5-octylpyrimidin-2-yl)benzoate
CID 54220410
(4-decyl-2-fluorophenyl) 4-(5-pentylpyrimidin-2-yl)benzoate
CID 54177207
(2-fluoro-4-nonylphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate
CID 54128487
(4-decyl-2-fluorophenyl) 4-(5-butylpyrimidin-2-yl)benzoate
CID 54063656
(2-cyano-4-nonylphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 54042833
[2-cyano-4-(2-methylpropyl)phenyl] 4-(4-heptylphenyl)benzoate
CID 70627749
[4-(5-heptylpyrimidin-2-yl)phenyl] 3-cyano-4-nonylbenzoate
CID 21247058
[4-(5-nonylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate
CID 21246904
[4-(5-pentylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate
CID 21247010
(4-butyl-2-cyanophenyl) 3-cyano-4-heptoxybenzoate
CID 20571554

Frequently Asked Questions

What is the IUPAC name of (2-cyano-4-decylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate?
The IUPAC name of (2-cyano-4-decylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate (CID 54011730) is (2-cyano-4-decylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate.
What is the SMILES notation for (2-cyano-4-decylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate?
The canonical SMILES for (2-cyano-4-decylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate is CCCCCCCCCCc1ccc(OC(=O)c2ccc(-c3ncc(CCCCCCCC)cn3)cc2)c(C#N)c1.
What is the InChIKey of (2-cyano-4-decylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate?
The InChIKey is KSVKRDABCOFMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N3O2/c1-3-5-7-9-11-12-14-15-17-29-19-24-34(33(25-29)26-37)41-36(40)32-22-20-31(21-23-32)35-38-27-30(28-39-35)18-16-13-10-8-6-4-2/h19-25,27-28H,3-18H2,1-2H3.
What are the key properties of (2-cyano-4-decylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate?
(2-cyano-4-decylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate has a molecular weight of 553.79 g/mol, XLogP of 9.82, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-4-decylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate is sourced from PubChem (CID 54011730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).