1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-(4-propoxyphenyl)benzene;1-propoxy-4-[4-[2-(4-propylcyclohexen-1-yl)ethynyl]phenyl]benzene

C53H62O2 — CID 158916284

IUPAC1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-(4-propoxyphenyl)benzene;1-propoxy-4-[4-[2-(4-propylcyclohexen-1-yl)ethynyl]phenyl]benzene
SMILESCCCCC1CC=C(C#Cc2ccc(-c3ccc(OCCC)cc3)cc2)CC1.CCCOc1ccc(-c2ccc(C#CC3=CCC(CCC)CC3)cc2)cc1
InChIInChI=1S/C27H32O.C26H30O/c1-3-5-6-22-7-9-23(10-8-22)11-12-24-13-15-25(16-14-24)26-17-19-27(20-18-26)28-21-4-2;1-3-5-21-6-8-22(9-7-21)10-11-23-12-14-24(15-13-23)25-16-18-26(19-17-25)27-20-4-2/h9,13-20,22H,3-8,10,21H2,1-2H3;8,12-19,21H,3-7,9,20H2,1-2H3
InChIKeyJHGPZDGHOIRNLI-UHFFFAOYSA-N
MW731.08 g/mol
LogP14.43
Rot. Bonds13

About 1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-(4-propoxyphenyl)benzene;1-propoxy-4-[4-[2-(4-propylcyclohexen-1-yl)ethynyl]phenyl]benzene

1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-(4-propoxyphenyl)benzene;1-propoxy-4-[4-[2-(4-propylcyclohexen-1-yl)ethynyl]phenyl]benzene (PubChem CID 158916284) has the molecular formula C53H62O2 and a molecular weight of 731.08 g/mol. Its IUPAC name is 1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-(4-propoxyphenyl)benzene;1-propoxy-4-[4-[2-(4-propylcyclohexen-1-yl)ethynyl]phenyl]benzene.

Molecular Properties

Compound Name1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-(4-propoxyphenyl)benzene;1-propoxy-4-[4-[2-(4-propylcyclohexen-1-yl)ethynyl]phenyl]benzene
PubChem CID158916284
Molecular FormulaC53H62O2
Molecular Weight731.08 g/mol
Exact Mass730.47
IUPAC Name1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-(4-propoxyphenyl)benzene;1-propoxy-4-[4-[2-(4-propylcyclohexen-1-yl)ethynyl]phenyl]benzene
SMILESCCCCC1CC=C(C#Cc2ccc(-c3ccc(OCCC)cc3)cc2)CC1.CCCOc1ccc(-c2ccc(C#CC3=CCC(CCC)CC3)cc2)cc1
InChIInChI=1S/C27H32O.C26H30O/c1-3-5-6-22-7-9-23(10-8-22)11-12-24-13-15-25(16-14-24)26-17-19-27(20-18-26)28-21-4-2;1-3-5-21-6-8-22(9-7-21)10-11-23-12-14-24(15-13-23)25-16-18-26(19-17-25)27-20-4-2/h9,13-20,22H,3-8,10,21H2,1-2H3;8,12-19,21H,3-7,9,20H2,1-2H3
InChIKeyJHGPZDGHOIRNLI-UHFFFAOYSA-N
XLogP14.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.08
LogP ≤ 514.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-(4-propoxyphenyl)benzene;1-propoxy-4-[4-[2-(4-propylcyclohexen-1-yl)ethynyl]phenyl]benzene?
The IUPAC name of 1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-(4-propoxyphenyl)benzene;1-propoxy-4-[4-[2-(4-propylcyclohexen-1-yl)ethynyl]phenyl]benzene (CID 158916284) is 1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-(4-propoxyphenyl)benzene;1-propoxy-4-[4-[2-(4-propylcyclohexen-1-yl)ethynyl]phenyl]benzene.
What is the SMILES notation for 1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-(4-propoxyphenyl)benzene;1-propoxy-4-[4-[2-(4-propylcyclohexen-1-yl)ethynyl]phenyl]benzene?
The canonical SMILES for 1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-(4-propoxyphenyl)benzene;1-propoxy-4-[4-[2-(4-propylcyclohexen-1-yl)ethynyl]phenyl]benzene is CCCCC1CC=C(C#Cc2ccc(-c3ccc(OCCC)cc3)cc2)CC1.CCCOc1ccc(-c2ccc(C#CC3=CCC(CCC)CC3)cc2)cc1.
What is the InChIKey of 1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-(4-propoxyphenyl)benzene;1-propoxy-4-[4-[2-(4-propylcyclohexen-1-yl)ethynyl]phenyl]benzene?
The InChIKey is JHGPZDGHOIRNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O.C26H30O/c1-3-5-6-22-7-9-23(10-8-22)11-12-24-13-15-25(16-14-24)26-17-19-27(20-18-26)28-21-4-2;1-3-5-21-6-8-22(9-7-21)10-11-23-12-14-24(15-13-23)25-16-18-26(19-17-25)27-20-4-2/h9,13-20,22H,3-8,10,21H2,1-2H3;8,12-19,21H,3-7,9,20H2,1-2H3.
What are the key properties of 1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-(4-propoxyphenyl)benzene;1-propoxy-4-[4-[2-(4-propylcyclohexen-1-yl)ethynyl]phenyl]benzene?
1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-(4-propoxyphenyl)benzene;1-propoxy-4-[4-[2-(4-propylcyclohexen-1-yl)ethynyl]phenyl]benzene has a molecular weight of 731.08 g/mol, XLogP of 14.43, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-(4-propoxyphenyl)benzene;1-propoxy-4-[4-[2-(4-propylcyclohexen-1-yl)ethynyl]phenyl]benzene is sourced from PubChem (CID 158916284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).