[4-(5-pentylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate

C31H37N3O2 — CID 21247010

IUPAC[4-(5-pentylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate
SMILESCCCCCCCCc1ccc(C(=O)Oc2ccc(-c3ncc(CCCCC)cn3)cc2)cc1C#N
InChIInChI=1S/C31H37N3O2/c1-3-5-7-8-9-11-13-25-14-15-27(20-28(25)21-32)31(35)36-29-18-16-26(17-19-29)30-33-22-24(23-34-30)12-10-6-4-2/h14-20,22-23H,3-13H2,1-2H3
InChIKeyNRHBHKQQNYJPPV-UHFFFAOYSA-N
MW483.66 g/mol
LogP7.87
Rot. Bonds14

About [4-(5-pentylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate

[4-(5-pentylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate (PubChem CID 21247010) has the molecular formula C31H37N3O2 and a molecular weight of 483.66 g/mol. Its IUPAC name is [4-(5-pentylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate.

Molecular Properties

Compound Name[4-(5-pentylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate
PubChem CID21247010
Molecular FormulaC31H37N3O2
Molecular Weight483.66 g/mol
Exact Mass483.29
IUPAC Name[4-(5-pentylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate
SMILESCCCCCCCCc1ccc(C(=O)Oc2ccc(-c3ncc(CCCCC)cn3)cc2)cc1C#N
InChIInChI=1S/C31H37N3O2/c1-3-5-7-8-9-11-13-25-14-15-27(20-28(25)21-32)31(35)36-29-18-16-26(17-19-29)30-33-22-24(23-34-30)12-10-6-4-2/h14-20,22-23H,3-13H2,1-2H3
InChIKeyNRHBHKQQNYJPPV-UHFFFAOYSA-N
XLogP7.87
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.66
LogP ≤ 57.87
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

[4-(5-nonylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate
CID 21246904
[4-(5-heptylpyrimidin-2-yl)phenyl] 3-cyano-4-nonylbenzoate
CID 21247058
[4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-heptylbenzoate
CID 70392049
[4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate
CID 21246962
[4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate
CID 21246716
[4-(5-nonylpyrimidin-2-yl)phenyl] 3-chloro-4-nonylbenzoate
CID 21246723
[4-(5-pentylpyrimidin-2-yl)phenyl] 3-bromo-4-hexylbenzoate
CID 21247003
[4-(5-propylpyrimidin-2-yl)phenyl] 3-chloro-4-octylbenzoate
CID 21247039
[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
(2-cyano-4-decylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate
CID 54011730
(2-cyano-4-hexylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate
CID 54281207

Frequently Asked Questions

What is the IUPAC name of [4-(5-pentylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate?
The IUPAC name of [4-(5-pentylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate (CID 21247010) is [4-(5-pentylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate.
What is the SMILES notation for [4-(5-pentylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate?
The canonical SMILES for [4-(5-pentylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate is CCCCCCCCc1ccc(C(=O)Oc2ccc(-c3ncc(CCCCC)cn3)cc2)cc1C#N.
What is the InChIKey of [4-(5-pentylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate?
The InChIKey is NRHBHKQQNYJPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O2/c1-3-5-7-8-9-11-13-25-14-15-27(20-28(25)21-32)31(35)36-29-18-16-26(17-19-29)30-33-22-24(23-34-30)12-10-6-4-2/h14-20,22-23H,3-13H2,1-2H3.
What are the key properties of [4-(5-pentylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate?
[4-(5-pentylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate has a molecular weight of 483.66 g/mol, XLogP of 7.87, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-pentylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate is sourced from PubChem (CID 21247010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).