(2,3-dicyano-4-propoxyphenyl) 4-(5-propylpyrimidin-2-yl)benzoate

C25H22N4O3 — CID 54473703

IUPAC(2,3-dicyano-4-propoxyphenyl) 4-(5-propylpyrimidin-2-yl)benzoate
SMILESCCCOc1ccc(OC(=O)c2ccc(-c3ncc(CCC)cn3)cc2)c(C#N)c1C#N
InChIInChI=1S/C25H22N4O3/c1-3-5-17-15-28-24(29-16-17)18-6-8-19(9-7-18)25(30)32-23-11-10-22(31-12-4-2)20(13-26)21(23)14-27/h6-11,15-16H,3-5,12H2,1-2H3
InChIKeyXKBQZMKAAQAGAD-UHFFFAOYSA-N
MW426.48 g/mol
LogP4.85
Rot. Bonds8

About (2,3-dicyano-4-propoxyphenyl) 4-(5-propylpyrimidin-2-yl)benzoate

(2,3-dicyano-4-propoxyphenyl) 4-(5-propylpyrimidin-2-yl)benzoate (PubChem CID 54473703) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is (2,3-dicyano-4-propoxyphenyl) 4-(5-propylpyrimidin-2-yl)benzoate.

Molecular Properties

Compound Name(2,3-dicyano-4-propoxyphenyl) 4-(5-propylpyrimidin-2-yl)benzoate
PubChem CID54473703
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Name(2,3-dicyano-4-propoxyphenyl) 4-(5-propylpyrimidin-2-yl)benzoate
SMILESCCCOc1ccc(OC(=O)c2ccc(-c3ncc(CCC)cn3)cc2)c(C#N)c1C#N
InChIInChI=1S/C25H22N4O3/c1-3-5-17-15-28-24(29-16-17)18-6-8-19(9-7-18)25(30)32-23-11-10-22(31-12-4-2)20(13-26)21(23)14-27/h6-11,15-16H,3-5,12H2,1-2H3
InChIKeyXKBQZMKAAQAGAD-UHFFFAOYSA-N
XLogP4.85
TPSA108.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,3-dicyano-4-nonoxyphenyl) 4-(5-octylpyrimidin-2-yl)benzoate
CID 54220410
(2-cyano-4-hexylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate
CID 54281207
(2-cyano-4-decylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate
CID 54011730
(2,3-dicyano-4-pentoxyphenyl) 4-pentoxybenzoate
CID 3381345
[4-(5-decylpyrimidin-2-yl)phenyl] 4-(5-propylpyrimidin-2-yl)benzoate
CID 19992729
[4-(5-propylpyrimidin-2-yl)phenyl] 4-(5-hexylpyrimidin-2-yl)benzoate
CID 19992748
[4-(5-propylpyrimidin-2-yl)phenyl] 3-bromo-4-octoxybenzoate
CID 21246738
[4-(5-propylpyrimidin-2-yl)phenyl] 3-fluoro-4-octoxybenzoate
CID 21247180
[4-(5-propylpyrimidin-2-yl)phenyl] 3-fluoro-4-nonoxybenzoate
CID 21247031
(2-fluoro-4-nonylphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate
CID 54128487
(4-decyl-2-fluorophenyl) 4-(5-pentylpyrimidin-2-yl)benzoate
CID 54177207
(4-decyl-2-fluorophenyl) 4-(5-butylpyrimidin-2-yl)benzoate
CID 54063656

Frequently Asked Questions

What is the IUPAC name of (2,3-dicyano-4-propoxyphenyl) 4-(5-propylpyrimidin-2-yl)benzoate?
The IUPAC name of (2,3-dicyano-4-propoxyphenyl) 4-(5-propylpyrimidin-2-yl)benzoate (CID 54473703) is (2,3-dicyano-4-propoxyphenyl) 4-(5-propylpyrimidin-2-yl)benzoate.
What is the SMILES notation for (2,3-dicyano-4-propoxyphenyl) 4-(5-propylpyrimidin-2-yl)benzoate?
The canonical SMILES for (2,3-dicyano-4-propoxyphenyl) 4-(5-propylpyrimidin-2-yl)benzoate is CCCOc1ccc(OC(=O)c2ccc(-c3ncc(CCC)cn3)cc2)c(C#N)c1C#N.
What is the InChIKey of (2,3-dicyano-4-propoxyphenyl) 4-(5-propylpyrimidin-2-yl)benzoate?
The InChIKey is XKBQZMKAAQAGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-3-5-17-15-28-24(29-16-17)18-6-8-19(9-7-18)25(30)32-23-11-10-22(31-12-4-2)20(13-26)21(23)14-27/h6-11,15-16H,3-5,12H2,1-2H3.
What are the key properties of (2,3-dicyano-4-propoxyphenyl) 4-(5-propylpyrimidin-2-yl)benzoate?
(2,3-dicyano-4-propoxyphenyl) 4-(5-propylpyrimidin-2-yl)benzoate has a molecular weight of 426.48 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dicyano-4-propoxyphenyl) 4-(5-propylpyrimidin-2-yl)benzoate is sourced from PubChem (CID 54473703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).