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

C32H39N3O2 — CID 54281207

IUPAC(2-cyano-4-hexylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate
SMILESCCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(CCCCCC)cc3C#N)cc2)nc1
InChIInChI=1S/C32H39N3O2/c1-3-5-7-9-10-12-14-26-23-34-31(35-24-26)27-16-18-28(19-17-27)32(36)37-30-20-15-25(21-29(30)22-33)13-11-8-6-4-2/h15-21,23-24H,3-14H2,1-2H3
InChIKeyRQXFABSPFORQIU-UHFFFAOYSA-N
MW497.68 g/mol
LogP8.26
Rot. Bonds15

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

(2-cyano-4-hexylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate (PubChem CID 54281207) has the molecular formula C32H39N3O2 and a molecular weight of 497.68 g/mol. Its IUPAC name is (2-cyano-4-hexylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate.

Molecular Properties

Compound Name(2-cyano-4-hexylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate
PubChem CID54281207
Molecular FormulaC32H39N3O2
Molecular Weight497.68 g/mol
Exact Mass497.30
IUPAC Name(2-cyano-4-hexylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate
SMILESCCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(CCCCCC)cc3C#N)cc2)nc1
InChIInChI=1S/C32H39N3O2/c1-3-5-7-9-10-12-14-26-23-34-31(35-24-26)27-16-18-28(19-17-27)32(36)37-30-20-15-25(21-29(30)22-33)13-11-8-6-4-2/h15-21,23-24H,3-14H2,1-2H3
InChIKeyRQXFABSPFORQIU-UHFFFAOYSA-N
XLogP8.26
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.68
LogP ≤ 58.26
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-decylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate
CID 54011730
(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-hexylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate?
The IUPAC name of (2-cyano-4-hexylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate (CID 54281207) is (2-cyano-4-hexylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate.
What is the SMILES notation for (2-cyano-4-hexylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate?
The canonical SMILES for (2-cyano-4-hexylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate is CCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(CCCCCC)cc3C#N)cc2)nc1.
What is the InChIKey of (2-cyano-4-hexylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate?
The InChIKey is RQXFABSPFORQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O2/c1-3-5-7-9-10-12-14-26-23-34-31(35-24-26)27-16-18-28(19-17-27)32(36)37-30-20-15-25(21-29(30)22-33)13-11-8-6-4-2/h15-21,23-24H,3-14H2,1-2H3.
What are the key properties of (2-cyano-4-hexylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate?
(2-cyano-4-hexylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate has a molecular weight of 497.68 g/mol, XLogP of 8.26, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-4-hexylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate is sourced from PubChem (CID 54281207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).