[4-[(E)-pent-3-enyl]phenyl] 4-[4-(2-phenylpropyl)phenyl]cyclohexane-1-carboxylate

C33H38O2 — CID 21053086

IUPAC[4-[(E)-pent-3-enyl]phenyl] 4-[4-(2-phenylpropyl)phenyl]cyclohexane-1-carboxylate
SMILESC/C=C/CCc1ccc(OC(=O)C2CCC(c3ccc(CC(C)c4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C33H38O2/c1-3-4-6-9-26-14-22-32(23-15-26)35-33(34)31-20-18-30(19-21-31)29-16-12-27(13-17-29)24-25(2)28-10-7-5-8-11-28/h3-5,7-8,10-17,22-23,25,30-31H,6,9,18-21,24H2,1-2H3/b4-3+
InChIKeyURNFHSZSLISMCE-ONEGZZNKSA-N
MW466.67 g/mol
LogP8.42
Rot. Bonds9

About [4-[(E)-pent-3-enyl]phenyl] 4-[4-(2-phenylpropyl)phenyl]cyclohexane-1-carboxylate

[4-[(E)-pent-3-enyl]phenyl] 4-[4-(2-phenylpropyl)phenyl]cyclohexane-1-carboxylate (PubChem CID 21053086) has the molecular formula C33H38O2 and a molecular weight of 466.67 g/mol. Its IUPAC name is [4-[(E)-pent-3-enyl]phenyl] 4-[4-(2-phenylpropyl)phenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[(E)-pent-3-enyl]phenyl] 4-[4-(2-phenylpropyl)phenyl]cyclohexane-1-carboxylate
PubChem CID21053086
Molecular FormulaC33H38O2
Molecular Weight466.67 g/mol
Exact Mass466.29
IUPAC Name[4-[(E)-pent-3-enyl]phenyl] 4-[4-(2-phenylpropyl)phenyl]cyclohexane-1-carboxylate
SMILESC/C=C/CCc1ccc(OC(=O)C2CCC(c3ccc(CC(C)c4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C33H38O2/c1-3-4-6-9-26-14-22-32(23-15-26)35-33(34)31-20-18-30(19-21-31)29-16-12-27(13-17-29)24-25(2)28-10-7-5-8-11-28/h3-5,7-8,10-17,22-23,25,30-31H,6,9,18-21,24H2,1-2H3/b4-3+
InChIKeyURNFHSZSLISMCE-ONEGZZNKSA-N
XLogP8.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.67
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-pent-3-enyl]-4-[2-[4-[4-(2-phenylpropyl)phenyl]cyclohexyl]ethyl]benzene
CID 21052664
(3,5-difluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate
CID 58698280
(4-ethoxy-3,5-difluorophenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate
CID 58698364
(4-cyano-3,5-difluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate
CID 58699457
1-[(E)-pent-3-enyl]-4-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]phenyl]benzene
CID 58698248
(4-chloro-3,5-difluorophenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate;(4-cyano-3,5-difluorophenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate;[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl] 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate;(3,5-difluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate;(4-ethoxy-3,5-difluorophenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate;(3,4,5-trifluorophenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate
CID 159921955
1-[2-(4-pent-3-enylcyclohexyl)ethyl]-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene
CID 90889920
bis[4-[(2R)-2-phenylpropyl]phenyl] carbonate
CID 166745079
1-ethoxy-4-[2-[4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexyl]ethyl]benzene
CID 58699027
[4-[(E)-pent-3-enyl]phenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139870113
1,3-difluoro-5-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]cyclohexyl]-2-[(2S)-2-phenylpropyl]benzene
CID 58698580
(4-pent-3-enylcyclohexyl) 4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate
CID 91358689

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-pent-3-enyl]phenyl] 4-[4-(2-phenylpropyl)phenyl]cyclohexane-1-carboxylate?
The IUPAC name of [4-[(E)-pent-3-enyl]phenyl] 4-[4-(2-phenylpropyl)phenyl]cyclohexane-1-carboxylate (CID 21053086) is [4-[(E)-pent-3-enyl]phenyl] 4-[4-(2-phenylpropyl)phenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for [4-[(E)-pent-3-enyl]phenyl] 4-[4-(2-phenylpropyl)phenyl]cyclohexane-1-carboxylate?
The canonical SMILES for [4-[(E)-pent-3-enyl]phenyl] 4-[4-(2-phenylpropyl)phenyl]cyclohexane-1-carboxylate is C/C=C/CCc1ccc(OC(=O)C2CCC(c3ccc(CC(C)c4ccccc4)cc3)CC2)cc1.
What is the InChIKey of [4-[(E)-pent-3-enyl]phenyl] 4-[4-(2-phenylpropyl)phenyl]cyclohexane-1-carboxylate?
The InChIKey is URNFHSZSLISMCE-ONEGZZNKSA-N. The full InChI is InChI=1S/C33H38O2/c1-3-4-6-9-26-14-22-32(23-15-26)35-33(34)31-20-18-30(19-21-31)29-16-12-27(13-17-29)24-25(2)28-10-7-5-8-11-28/h3-5,7-8,10-17,22-23,25,30-31H,6,9,18-21,24H2,1-2H3/b4-3+.
What are the key properties of [4-[(E)-pent-3-enyl]phenyl] 4-[4-(2-phenylpropyl)phenyl]cyclohexane-1-carboxylate?
[4-[(E)-pent-3-enyl]phenyl] 4-[4-(2-phenylpropyl)phenyl]cyclohexane-1-carboxylate has a molecular weight of 466.67 g/mol, XLogP of 8.42, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-pent-3-enyl]phenyl] 4-[4-(2-phenylpropyl)phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 21053086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).