[4-(5-hexylpyrimidin-2-yl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate

C32H45N3O2 — CID 18644572

IUPAC[4-(5-hexylpyrimidin-2-yl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate
SMILESCCCCCCCCC1(C#N)CCC(C(=O)Oc2ccc(-c3ncc(CCCCCC)cn3)cc2)CC1
InChIInChI=1S/C32H45N3O2/c1-3-5-7-9-10-12-20-32(25-33)21-18-28(19-22-32)31(36)37-29-16-14-27(15-17-29)30-34-23-26(24-35-30)13-11-8-6-4-2/h14-17,23-24,28H,3-13,18-22H2,1-2H3
InChIKeyCQVZVQMYPDRFGM-UHFFFAOYSA-N
MW503.73 g/mol
LogP8.62
Rot. Bonds15

About [4-(5-hexylpyrimidin-2-yl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate

[4-(5-hexylpyrimidin-2-yl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate (PubChem CID 18644572) has the molecular formula C32H45N3O2 and a molecular weight of 503.73 g/mol. Its IUPAC name is [4-(5-hexylpyrimidin-2-yl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(5-hexylpyrimidin-2-yl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate
PubChem CID18644572
Molecular FormulaC32H45N3O2
Molecular Weight503.73 g/mol
Exact Mass503.35
IUPAC Name[4-(5-hexylpyrimidin-2-yl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate
SMILESCCCCCCCCC1(C#N)CCC(C(=O)Oc2ccc(-c3ncc(CCCCCC)cn3)cc2)CC1
InChIInChI=1S/C32H45N3O2/c1-3-5-7-9-10-12-20-32(25-33)21-18-28(19-22-32)31(36)37-29-16-14-27(15-17-29)30-34-23-26(24-35-30)13-11-8-6-4-2/h14-17,23-24,28H,3-13,18-22H2,1-2H3
InChIKeyCQVZVQMYPDRFGM-UHFFFAOYSA-N
XLogP8.62
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.73
LogP ≤ 58.62
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'}

Analyze [4-(5-hexylpyrimidin-2-yl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate with MolForge

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Related Compounds

[4-(5-octyl-2-pyridinyl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate
CID 18644589
[4-(5-butyl-2-pyridinyl)phenyl] 4-cyano-4-nonylcyclohexane-1-carboxylate
CID 18644538
(4-cyano-4-heptylcyclohexyl) 4-(5-decylpyrimidin-2-yl)benzoate
CID 19979876
(4-ethoxyphenyl) 4-cyano-4-hexylcyclohexane-1-carboxylate
CID 19819358
[4-(5-octoxy-2-pyridinyl)phenyl] 4-cyano-4-nonylcyclohexane-1-carboxylate
CID 18644585
1-decyl-4-[4-(5-hexylpyrimidin-2-yl)phenyl]cyclohexane-1-carbonitrile
CID 18644636
[4-(5-decylpyrimidin-2-yl)phenyl] 4-octa-1,3,5,7-tetraynylcyclohexane-1-carboxylate
CID 121385878
[4-(5-decylpyrimidin-2-yl)phenyl] 4-octa-1,3,5,7-tetraynylcyclohexane-1-carboxylate;molecular hydrogen
CID 161376064
[4-(5-decylpyrimidin-2-yl)phenyl] 4-methylcyclohex-3-ene-1-carboxylate
CID 19734031
[4-[4-(5-hexylpyrimidin-2-yl)phenyl]phenyl] oxolane-2-carboxylate
CID 59933315
(4-propylphenyl) 4-cyano-4-propylcyclohexane-1-carboxylate
CID 19819460
[4-(5-pentylpyrimidin-2-yl)phenyl] 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)cyclohexane-1-carboxylate
CID 18650002

Frequently Asked Questions

What is the IUPAC name of [4-(5-hexylpyrimidin-2-yl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate?
The IUPAC name of [4-(5-hexylpyrimidin-2-yl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate (CID 18644572) is [4-(5-hexylpyrimidin-2-yl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-(5-hexylpyrimidin-2-yl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate?
The canonical SMILES for [4-(5-hexylpyrimidin-2-yl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate is CCCCCCCCC1(C#N)CCC(C(=O)Oc2ccc(-c3ncc(CCCCCC)cn3)cc2)CC1.
What is the InChIKey of [4-(5-hexylpyrimidin-2-yl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate?
The InChIKey is CQVZVQMYPDRFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O2/c1-3-5-7-9-10-12-20-32(25-33)21-18-28(19-22-32)31(36)37-29-16-14-27(15-17-29)30-34-23-26(24-35-30)13-11-8-6-4-2/h14-17,23-24,28H,3-13,18-22H2,1-2H3.
What are the key properties of [4-(5-hexylpyrimidin-2-yl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate?
[4-(5-hexylpyrimidin-2-yl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate has a molecular weight of 503.73 g/mol, XLogP of 8.62, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-hexylpyrimidin-2-yl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate is sourced from PubChem (CID 18644572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).