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

C35H45N3O2 — CID 21246904

IUPAC[4-(5-nonylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate
SMILESCCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(CCCCCCCC)c(C#N)c3)cc2)nc1
InChIInChI=1S/C35H45N3O2/c1-3-5-7-9-11-12-14-16-28-26-37-34(38-27-28)30-20-22-33(23-21-30)40-35(39)31-19-18-29(32(24-31)25-36)17-15-13-10-8-6-4-2/h18-24,26-27H,3-17H2,1-2H3
InChIKeyFLDUQZJXVYBZLE-UHFFFAOYSA-N
MW539.76 g/mol
LogP9.43
Rot. Bonds18

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

[4-(5-nonylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate (PubChem CID 21246904) has the molecular formula C35H45N3O2 and a molecular weight of 539.76 g/mol. Its IUPAC name is [4-(5-nonylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate.

Molecular Properties

Compound Name[4-(5-nonylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate
PubChem CID21246904
Molecular FormulaC35H45N3O2
Molecular Weight539.76 g/mol
Exact Mass539.35
IUPAC Name[4-(5-nonylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate
SMILESCCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(CCCCCCCC)c(C#N)c3)cc2)nc1
InChIInChI=1S/C35H45N3O2/c1-3-5-7-9-11-12-14-16-28-26-37-34(38-27-28)30-20-22-33(23-21-30)40-35(39)31-19-18-29(32(24-31)25-36)17-15-13-10-8-6-4-2/h18-24,26-27H,3-17H2,1-2H3
InChIKeyFLDUQZJXVYBZLE-UHFFFAOYSA-N
XLogP9.43
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.76
LogP ≤ 59.43
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-pentylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate
CID 21247010
[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-nonylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate?
The IUPAC name of [4-(5-nonylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate (CID 21246904) is [4-(5-nonylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate.
What is the SMILES notation for [4-(5-nonylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate?
The canonical SMILES for [4-(5-nonylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate is CCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(CCCCCCCC)c(C#N)c3)cc2)nc1.
What is the InChIKey of [4-(5-nonylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate?
The InChIKey is FLDUQZJXVYBZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O2/c1-3-5-7-9-11-12-14-16-28-26-37-34(38-27-28)30-20-22-33(23-21-30)40-35(39)31-19-18-29(32(24-31)25-36)17-15-13-10-8-6-4-2/h18-24,26-27H,3-17H2,1-2H3.
What are the key properties of [4-(5-nonylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate?
[4-(5-nonylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate has a molecular weight of 539.76 g/mol, XLogP of 9.43, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-nonylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate is sourced from PubChem (CID 21246904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).