[4-[2-(4-pent-1-ynylphenyl)ethynyl]phenyl] 4-ethylcyclohexane-1-carboxylate

C28H30O2 — CID 67827853

IUPAC[4-[2-(4-pent-1-ynylphenyl)ethynyl]phenyl] 4-ethylcyclohexane-1-carboxylate
SMILESCCCC#Cc1ccc(C#Cc2ccc(OC(=O)C3CCC(CC)CC3)cc2)cc1
InChIInChI=1S/C28H30O2/c1-3-5-6-7-23-8-10-24(11-9-23)12-13-25-16-20-27(21-17-25)30-28(29)26-18-14-22(4-2)15-19-26/h8-11,16-17,20-22,26H,3-5,14-15,18-19H2,1-2H3
InChIKeyUEKDMJJFCAETHL-UHFFFAOYSA-N
MW398.55 g/mol
LogP6.36
Rot. Bonds4

About [4-[2-(4-pent-1-ynylphenyl)ethynyl]phenyl] 4-ethylcyclohexane-1-carboxylate

[4-[2-(4-pent-1-ynylphenyl)ethynyl]phenyl] 4-ethylcyclohexane-1-carboxylate (PubChem CID 67827853) has the molecular formula C28H30O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is [4-[2-(4-pent-1-ynylphenyl)ethynyl]phenyl] 4-ethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[2-(4-pent-1-ynylphenyl)ethynyl]phenyl] 4-ethylcyclohexane-1-carboxylate
PubChem CID67827853
Molecular FormulaC28H30O2
Molecular Weight398.55 g/mol
Exact Mass398.22
IUPAC Name[4-[2-(4-pent-1-ynylphenyl)ethynyl]phenyl] 4-ethylcyclohexane-1-carboxylate
SMILESCCCC#Cc1ccc(C#Cc2ccc(OC(=O)C3CCC(CC)CC3)cc2)cc1
InChIInChI=1S/C28H30O2/c1-3-5-6-7-23-8-10-24(11-9-23)12-13-25-16-20-27(21-17-25)30-28(29)26-18-14-22(4-2)15-19-26/h8-11,16-17,20-22,26H,3-5,14-15,18-19H2,1-2H3
InChIKeyUEKDMJJFCAETHL-UHFFFAOYSA-N
XLogP6.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 67827345
phenyl 4-ethylcyclohexane-1-carboxylate
CID 53401345
[4-[2-(4-pentylphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate
CID 21057511
(4-prop-2-enoxyphenyl) 4-ethylcyclohexane-1-carboxylate
CID 15218955
(4-propanoyloxyphenyl) 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
CID 23334818
[4-(4-propylcyclohexyl)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 70598371
[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl] 4-hexylcyclohexane-1-carboxylate
CID 59931518
ethene;[4-[2-(4-methylphenyl)ethynyl]phenyl] 4-methylcyclohexane-1-carboxylate
CID 54498488
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
ethane;phenyl 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
CID 90929650
[4-[4-(methylideneamino)phenyl]phenyl] 4-ethylcyclohexane-1-carboxylate
CID 59944846
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-pent-1-ynylphenyl)ethynyl]phenyl] 4-ethylcyclohexane-1-carboxylate?
The IUPAC name of [4-[2-(4-pent-1-ynylphenyl)ethynyl]phenyl] 4-ethylcyclohexane-1-carboxylate (CID 67827853) is [4-[2-(4-pent-1-ynylphenyl)ethynyl]phenyl] 4-ethylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-[2-(4-pent-1-ynylphenyl)ethynyl]phenyl] 4-ethylcyclohexane-1-carboxylate?
The canonical SMILES for [4-[2-(4-pent-1-ynylphenyl)ethynyl]phenyl] 4-ethylcyclohexane-1-carboxylate is CCCC#Cc1ccc(C#Cc2ccc(OC(=O)C3CCC(CC)CC3)cc2)cc1.
What is the InChIKey of [4-[2-(4-pent-1-ynylphenyl)ethynyl]phenyl] 4-ethylcyclohexane-1-carboxylate?
The InChIKey is UEKDMJJFCAETHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O2/c1-3-5-6-7-23-8-10-24(11-9-23)12-13-25-16-20-27(21-17-25)30-28(29)26-18-14-22(4-2)15-19-26/h8-11,16-17,20-22,26H,3-5,14-15,18-19H2,1-2H3.
What are the key properties of [4-[2-(4-pent-1-ynylphenyl)ethynyl]phenyl] 4-ethylcyclohexane-1-carboxylate?
[4-[2-(4-pent-1-ynylphenyl)ethynyl]phenyl] 4-ethylcyclohexane-1-carboxylate has a molecular weight of 398.55 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-pent-1-ynylphenyl)ethynyl]phenyl] 4-ethylcyclohexane-1-carboxylate is sourced from PubChem (CID 67827853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).