[4-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] (E)-but-2-enoate

C27H32O2 — CID 162336087

IUPAC[4-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)Oc1ccc(-c2ccc(C34CCC(CCC)(CC3)CC4)cc2)cc1
InChIInChI=1S/C27H32O2/c1-3-5-25(28)29-24-12-8-22(9-13-24)21-6-10-23(11-7-21)27-18-15-26(14-4-2,16-19-27)17-20-27/h3,5-13H,4,14-20H2,1-2H3/b5-3+
InChIKeyWYTABJXWWDUCEC-HWKANZROSA-N
MW388.55 g/mol
LogP7.23
Rot. Bonds6

About [4-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] (E)-but-2-enoate

[4-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] (E)-but-2-enoate (PubChem CID 162336087) has the molecular formula C27H32O2 and a molecular weight of 388.55 g/mol. Its IUPAC name is [4-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[4-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] (E)-but-2-enoate
PubChem CID162336087
Molecular FormulaC27H32O2
Molecular Weight388.55 g/mol
Exact Mass388.24
IUPAC Name[4-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)Oc1ccc(-c2ccc(C34CCC(CCC)(CC3)CC4)cc2)cc1
InChIInChI=1S/C27H32O2/c1-3-5-25(28)29-24-12-8-22(9-13-24)21-6-10-23(11-7-21)27-18-15-26(14-4-2,16-19-27)17-20-27/h3,5-13H,4,14-20H2,1-2H3/b5-3+
InChIKeyWYTABJXWWDUCEC-HWKANZROSA-N
XLogP7.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(4-heptyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hept-2-enoate
CID 54499890
[2-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]pyrimidin-5-yl] (E)-hex-2-enoate
CID 86756387
[4-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hex-3-enoate
CID 54413113
methyl 4-(4-propyl-1-bicyclo[2.2.2]octanyl)benzoate
CID 70500842
acetic acid;4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenol
CID 71321564
[4-(4-cyanophenyl)phenyl] (E)-but-2-enoate
CID 101034171
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-ethylthiophen-2-yl)phenyl] (E)-but-2-enoate
CID 23432251
[4-[4-[(E)-but-2-enoyl]oxybenzoyl]phenyl] (E)-but-2-enoate
CID 6263942
1-pentyl-4-[4-[4-(4,4,4-trifluorobut-2-enoxy)phenyl]phenyl]bicyclo[2.2.2]octane
CID 70191386
[4-[9-(4-but-2-enoyloxyphenyl)fluoren-9-yl]phenyl] but-2-enoate
CID 77431190

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] (E)-but-2-enoate?
The IUPAC name of [4-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] (E)-but-2-enoate (CID 162336087) is [4-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] (E)-but-2-enoate.
What is the SMILES notation for [4-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] (E)-but-2-enoate?
The canonical SMILES for [4-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] (E)-but-2-enoate is C/C=C/C(=O)Oc1ccc(-c2ccc(C34CCC(CCC)(CC3)CC4)cc2)cc1.
What is the InChIKey of [4-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] (E)-but-2-enoate?
The InChIKey is WYTABJXWWDUCEC-HWKANZROSA-N. The full InChI is InChI=1S/C27H32O2/c1-3-5-25(28)29-24-12-8-22(9-13-24)21-6-10-23(11-7-21)27-18-15-26(14-4-2,16-19-27)17-20-27/h3,5-13H,4,14-20H2,1-2H3/b5-3+.
What are the key properties of [4-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] (E)-but-2-enoate?
[4-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] (E)-but-2-enoate has a molecular weight of 388.55 g/mol, XLogP of 7.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] (E)-but-2-enoate is sourced from PubChem (CID 162336087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).