[2-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]pyrimidin-5-yl] (E)-hex-2-enoate

C27H34N2O2 — CID 86756387

IUPAC[2-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]pyrimidin-5-yl] (E)-hex-2-enoate
SMILESCCC/C=C/C(=O)Oc1cnc(-c2ccc(C34CCC(CCC)(CC3)CC4)cc2)nc1
InChIInChI=1S/C27H34N2O2/c1-3-5-6-7-24(30)31-23-19-28-25(29-20-23)21-8-10-22(11-9-21)27-16-13-26(12-4-2,14-17-27)15-18-27/h6-11,19-20H,3-5,12-18H2,1-2H3/b7-6+
InChIKeyZOPABAPADCZTMY-VOTSOKGWSA-N
MW418.58 g/mol
LogP6.80
Rot. Bonds8

About [2-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]pyrimidin-5-yl] (E)-hex-2-enoate

[2-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]pyrimidin-5-yl] (E)-hex-2-enoate (PubChem CID 86756387) has the molecular formula C27H34N2O2 and a molecular weight of 418.58 g/mol. Its IUPAC name is [2-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]pyrimidin-5-yl] (E)-hex-2-enoate.

Molecular Properties

Compound Name[2-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]pyrimidin-5-yl] (E)-hex-2-enoate
PubChem CID86756387
Molecular FormulaC27H34N2O2
Molecular Weight418.58 g/mol
Exact Mass418.26
IUPAC Name[2-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]pyrimidin-5-yl] (E)-hex-2-enoate
SMILESCCC/C=C/C(=O)Oc1cnc(-c2ccc(C34CCC(CCC)(CC3)CC4)cc2)nc1
InChIInChI=1S/C27H34N2O2/c1-3-5-6-7-24(30)31-23-19-28-25(29-20-23)21-8-10-22(11-9-21)27-16-13-26(12-4-2,14-17-27)15-18-27/h6-11,19-20H,3-5,12-18H2,1-2H3/b7-6+
InChIKeyZOPABAPADCZTMY-VOTSOKGWSA-N
XLogP6.80
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]pyrimidin-5-yl] (E)-hex-2-enoate with MolForge

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Related Compounds

[4-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] (E)-but-2-enoate
CID 162336087
[4-[4-(4-heptyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hept-2-enoate
CID 54499890
5-but-2-enoxy-2-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]pyrimidine
CID 70223910
[2-[4-(5-propoxypentyl)phenyl]pyrimidin-5-yl] (E)-oct-2-enoate
CID 67635440
[4-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hex-3-enoate
CID 54413113
[2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] (E)-oct-2-enoate
CID 19017141
1-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]-4-pentylbicyclo[2.2.2]octane
CID 21257781
1-heptyl-4-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]bicyclo[2.2.2]octane
CID 21257786
[4-(5-butyl-1,3-thiazol-2-yl)phenyl] (E)-hex-2-enoate
CID 23432344
[(2R,5S)-5-[4-(4-heptyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxan-2-yl] oct-2-enoate
CID 154375613
[4-(5-octyl-1,3-thiazol-2-yl)phenyl] (E)-hex-2-enoate
CID 23432060
1-(4-hex-3-enoxyphenyl)-4-pentylbicyclo[2.2.2]octane
CID 54323205

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]pyrimidin-5-yl] (E)-hex-2-enoate?
The IUPAC name of [2-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]pyrimidin-5-yl] (E)-hex-2-enoate (CID 86756387) is [2-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]pyrimidin-5-yl] (E)-hex-2-enoate.
What is the SMILES notation for [2-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]pyrimidin-5-yl] (E)-hex-2-enoate?
The canonical SMILES for [2-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]pyrimidin-5-yl] (E)-hex-2-enoate is CCC/C=C/C(=O)Oc1cnc(-c2ccc(C34CCC(CCC)(CC3)CC4)cc2)nc1.
What is the InChIKey of [2-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]pyrimidin-5-yl] (E)-hex-2-enoate?
The InChIKey is ZOPABAPADCZTMY-VOTSOKGWSA-N. The full InChI is InChI=1S/C27H34N2O2/c1-3-5-6-7-24(30)31-23-19-28-25(29-20-23)21-8-10-22(11-9-21)27-16-13-26(12-4-2,14-17-27)15-18-27/h6-11,19-20H,3-5,12-18H2,1-2H3/b7-6+.
What are the key properties of [2-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]pyrimidin-5-yl] (E)-hex-2-enoate?
[2-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]pyrimidin-5-yl] (E)-hex-2-enoate has a molecular weight of 418.58 g/mol, XLogP of 6.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]pyrimidin-5-yl] (E)-hex-2-enoate is sourced from PubChem (CID 86756387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).