1-ethoxy-4-[4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]benzene

C27H34O — CID 19984769

IUPAC1-ethoxy-4-[4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]benzene
SMILESCCCCCC1CCC(C#Cc2ccc(-c3ccc(OCC)cc3)cc2)CC1
InChIInChI=1S/C27H34O/c1-3-5-6-7-22-8-10-23(11-9-22)12-13-24-14-16-25(17-15-24)26-18-20-27(21-19-26)28-4-2/h14-23H,3-11H2,1-2H3
InChIKeyUMKQTODPMARXJC-UHFFFAOYSA-N
MW374.57 g/mol
LogP7.49
Rot. Bonds7

About 1-ethoxy-4-[4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]benzene

1-ethoxy-4-[4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]benzene (PubChem CID 19984769) has the molecular formula C27H34O and a molecular weight of 374.57 g/mol. Its IUPAC name is 1-ethoxy-4-[4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]benzene.

Molecular Properties

Compound Name1-ethoxy-4-[4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]benzene
PubChem CID19984769
Molecular FormulaC27H34O
Molecular Weight374.57 g/mol
Exact Mass374.26
IUPAC Name1-ethoxy-4-[4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]benzene
SMILESCCCCCC1CCC(C#Cc2ccc(-c3ccc(OCC)cc3)cc2)CC1
InChIInChI=1S/C27H34O/c1-3-5-6-7-22-8-10-23(11-9-22)12-13-24-14-16-25(17-15-24)26-18-20-27(21-19-26)28-4-2/h14-23H,3-11H2,1-2H3
InChIKeyUMKQTODPMARXJC-UHFFFAOYSA-N
XLogP7.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983762
1-ethoxy-4-[6-(4-hexylcyclohexyl)hex-3-en-1,5-diynyl]benzene
CID 54285744
1-[2-(4-ethylcyclohexyl)ethynyl]-4-(4-hexoxyphenyl)benzene
CID 57314707
4-[4-[2-(4-decylcyclohexyl)ethynyl]phenyl]benzonitrile
CID 19984362
1-ethoxy-4-[4-(4-undecylcyclohexyl)phenyl]benzene
CID 20539346
1-heptoxy-4-[(E)-6-(4-hexylcyclohexyl)hex-3-en-1,5-diynyl]benzene
CID 19424848
1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene
CID 19738837
1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-(1,1,2,2-tetrafluoroethoxy)benzene;1-[2-[4-(4-octylcyclohexyl)cyclohexyl]ethynyl]-4-(1,1,2,2-tetrafluoroethoxy)benzene
CID 88624426
1-(1,1,2,2,2-pentafluoroethyl)-4-[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983999
1-ethoxy-4-[(E)-6-(4-propylcyclohexyl)hex-3-en-1,5-diynyl]benzene
CID 19425017
1-ethoxy-2,3-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983671
1-(4-butylcyclohexyl)-4-[2-(4-ethoxyphenyl)ethynyl]benzene
CID 23391128

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4-[4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]benzene?
The IUPAC name of 1-ethoxy-4-[4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]benzene (CID 19984769) is 1-ethoxy-4-[4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]benzene.
What is the SMILES notation for 1-ethoxy-4-[4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]benzene?
The canonical SMILES for 1-ethoxy-4-[4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]benzene is CCCCCC1CCC(C#Cc2ccc(-c3ccc(OCC)cc3)cc2)CC1.
What is the InChIKey of 1-ethoxy-4-[4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]benzene?
The InChIKey is UMKQTODPMARXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O/c1-3-5-6-7-22-8-10-23(11-9-22)12-13-24-14-16-25(17-15-24)26-18-20-27(21-19-26)28-4-2/h14-23H,3-11H2,1-2H3.
What are the key properties of 1-ethoxy-4-[4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]benzene?
1-ethoxy-4-[4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]benzene has a molecular weight of 374.57 g/mol, XLogP of 7.49, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-[4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]benzene is sourced from PubChem (CID 19984769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).