[4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-butylcyclohexane-1-carboxylate

C29H32O2 — CID 67827345

IUPAC[4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-butylcyclohexane-1-carboxylate
SMILESCCC#Cc1ccc(C#Cc2ccc(OC(=O)C3CCC(CCCC)CC3)cc2)cc1
InChIInChI=1S/C29H32O2/c1-3-5-7-23-9-11-25(12-10-23)13-14-26-17-21-28(22-18-26)31-29(30)27-19-15-24(16-20-27)8-6-4-2/h9-12,17-18,21-22,24,27H,3-4,6,8,15-16,19-20H2,1-2H3
InChIKeyXIQLNYLOWZAHMT-UHFFFAOYSA-N
MW412.57 g/mol
LogP6.75
Rot. Bonds5

About [4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-butylcyclohexane-1-carboxylate

[4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-butylcyclohexane-1-carboxylate (PubChem CID 67827345) has the molecular formula C29H32O2 and a molecular weight of 412.57 g/mol. Its IUPAC name is [4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-butylcyclohexane-1-carboxylate
PubChem CID67827345
Molecular FormulaC29H32O2
Molecular Weight412.57 g/mol
Exact Mass412.24
IUPAC Name[4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-butylcyclohexane-1-carboxylate
SMILESCCC#Cc1ccc(C#Cc2ccc(OC(=O)C3CCC(CCCC)CC3)cc2)cc1
InChIInChI=1S/C29H32O2/c1-3-5-7-23-9-11-25(12-10-23)13-14-26-17-21-28(22-18-26)31-29(30)27-19-15-24(16-20-27)8-6-4-2/h9-12,17-18,21-22,24,27H,3-4,6,8,15-16,19-20H2,1-2H3
InChIKeyXIQLNYLOWZAHMT-UHFFFAOYSA-N
XLogP6.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 56.75
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-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
[4-[2-(4-pent-1-ynylphenyl)ethynyl]phenyl] 4-ethylcyclohexane-1-carboxylate
CID 67827853
[4-[2-(4-pentylphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate
CID 21057511
[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl] 4-hexylcyclohexane-1-carboxylate
CID 59931518
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
(4-formylphenyl) 4-butylcyclohexane-1-carboxylate
CID 15681123
(4-methoxyphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23334967
[4-[2-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)ethynyl]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 100951436
[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 70404440
pentakis((4-sulfanylphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate);pentahydrofluoride
CID 173376225
[4-(4-methylcyclohexyl)phenyl] 4-butylcyclohexane-1-carboxylate
CID 23334749

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-butylcyclohexane-1-carboxylate?
The IUPAC name of [4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-butylcyclohexane-1-carboxylate (CID 67827345) is [4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-butylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-butylcyclohexane-1-carboxylate?
The canonical SMILES for [4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-butylcyclohexane-1-carboxylate is CCC#Cc1ccc(C#Cc2ccc(OC(=O)C3CCC(CCCC)CC3)cc2)cc1.
What is the InChIKey of [4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-butylcyclohexane-1-carboxylate?
The InChIKey is XIQLNYLOWZAHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O2/c1-3-5-7-23-9-11-25(12-10-23)13-14-26-17-21-28(22-18-26)31-29(30)27-19-15-24(16-20-27)8-6-4-2/h9-12,17-18,21-22,24,27H,3-4,6,8,15-16,19-20H2,1-2H3.
What are the key properties of [4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-butylcyclohexane-1-carboxylate?
[4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-butylcyclohexane-1-carboxylate has a molecular weight of 412.57 g/mol, XLogP of 6.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 67827345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).