(4-cyano-4-heptylcyclohexyl) 4-(5-decylpyrimidin-2-yl)benzoate

C35H51N3O2 — CID 19979876

IUPAC(4-cyano-4-heptylcyclohexyl) 4-(5-decylpyrimidin-2-yl)benzoate
SMILESCCCCCCCCCCc1cnc(-c2ccc(C(=O)OC3CCC(C#N)(CCCCCCC)CC3)cc2)nc1
InChIInChI=1S/C35H51N3O2/c1-3-5-7-9-10-11-12-14-16-29-26-37-33(38-27-29)30-17-19-31(20-18-30)34(39)40-32-21-24-35(28-36,25-22-32)23-15-13-8-6-4-2/h17-20,26-27,32H,3-16,21-25H2,1-2H3
InChIKeyWNBUFVVGENCYFE-UHFFFAOYSA-N
MW545.81 g/mol
LogP9.80
Rot. Bonds18

About (4-cyano-4-heptylcyclohexyl) 4-(5-decylpyrimidin-2-yl)benzoate

(4-cyano-4-heptylcyclohexyl) 4-(5-decylpyrimidin-2-yl)benzoate (PubChem CID 19979876) has the molecular formula C35H51N3O2 and a molecular weight of 545.81 g/mol. Its IUPAC name is (4-cyano-4-heptylcyclohexyl) 4-(5-decylpyrimidin-2-yl)benzoate.

Molecular Properties

Compound Name(4-cyano-4-heptylcyclohexyl) 4-(5-decylpyrimidin-2-yl)benzoate
PubChem CID19979876
Molecular FormulaC35H51N3O2
Molecular Weight545.81 g/mol
Exact Mass545.40
IUPAC Name(4-cyano-4-heptylcyclohexyl) 4-(5-decylpyrimidin-2-yl)benzoate
SMILESCCCCCCCCCCc1cnc(-c2ccc(C(=O)OC3CCC(C#N)(CCCCCCC)CC3)cc2)nc1
InChIInChI=1S/C35H51N3O2/c1-3-5-7-9-10-11-12-14-16-29-26-37-33(38-27-29)30-17-19-31(20-18-30)34(39)40-32-21-24-35(28-36,25-22-32)23-15-13-8-6-4-2/h17-20,26-27,32H,3-16,21-25H2,1-2H3
InChIKeyWNBUFVVGENCYFE-UHFFFAOYSA-N
XLogP9.80
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.81
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-4-heptylcyclohexyl) 4-pentylbenzoate
CID 19819361
(4-cyano-4-propylcyclohexyl) 4-pentylbenzoate
CID 19819440
[4-(5-hexylpyrimidin-2-yl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate
CID 18644572
(4-cyano-4-heptylcyclohexyl) 4-(4-nonoxyphenyl)benzoate
CID 19979975
(4-cyanocyclohexyl) 4-(5-heptylpyrimidin-2-yl)benzoate
CID 18646633
(4-cyano-4-hexylcyclohexyl) 4-butoxybenzoate
CID 19819454
1-decyl-4-[4-(5-hexylpyrimidin-2-yl)phenyl]cyclohexane-1-carbonitrile
CID 18644636
[4-(5-octyl-2-pyridinyl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate
CID 18644589
(4-cyano-4-propylcyclohexyl) 4-methoxybenzoate
CID 19819438
1-nonyl-4-[5-(4-octylphenyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile
CID 18644688
octyl 4-(5-octylpyrimidin-2-yl)benzoate
CID 139479974
[4-(5-butyl-2-pyridinyl)phenyl] 4-cyano-4-nonylcyclohexane-1-carboxylate
CID 18644538

Frequently Asked Questions

What is the IUPAC name of (4-cyano-4-heptylcyclohexyl) 4-(5-decylpyrimidin-2-yl)benzoate?
The IUPAC name of (4-cyano-4-heptylcyclohexyl) 4-(5-decylpyrimidin-2-yl)benzoate (CID 19979876) is (4-cyano-4-heptylcyclohexyl) 4-(5-decylpyrimidin-2-yl)benzoate.
What is the SMILES notation for (4-cyano-4-heptylcyclohexyl) 4-(5-decylpyrimidin-2-yl)benzoate?
The canonical SMILES for (4-cyano-4-heptylcyclohexyl) 4-(5-decylpyrimidin-2-yl)benzoate is CCCCCCCCCCc1cnc(-c2ccc(C(=O)OC3CCC(C#N)(CCCCCCC)CC3)cc2)nc1.
What is the InChIKey of (4-cyano-4-heptylcyclohexyl) 4-(5-decylpyrimidin-2-yl)benzoate?
The InChIKey is WNBUFVVGENCYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N3O2/c1-3-5-7-9-10-11-12-14-16-29-26-37-33(38-27-29)30-17-19-31(20-18-30)34(39)40-32-21-24-35(28-36,25-22-32)23-15-13-8-6-4-2/h17-20,26-27,32H,3-16,21-25H2,1-2H3.
What are the key properties of (4-cyano-4-heptylcyclohexyl) 4-(5-decylpyrimidin-2-yl)benzoate?
(4-cyano-4-heptylcyclohexyl) 4-(5-decylpyrimidin-2-yl)benzoate has a molecular weight of 545.81 g/mol, XLogP of 9.80, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-4-heptylcyclohexyl) 4-(5-decylpyrimidin-2-yl)benzoate is sourced from PubChem (CID 19979876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).