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

C31H34O — CID 67864703

IUPAC1-ethoxy-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzene
SMILESCCCC1CCC(c2ccc(C#Cc3ccc(-c4ccc(OCC)cc4)cc3)cc2)CC1
InChIInChI=1S/C31H34O/c1-3-5-24-8-14-27(15-9-24)28-16-10-25(11-17-28)6-7-26-12-18-29(19-13-26)30-20-22-31(23-21-30)32-4-2/h10-13,16-24,27H,3-5,8-9,14-15H2,1-2H3
InChIKeyLDOPPNATZMTSMX-UHFFFAOYSA-N
MW422.61 g/mol
LogP8.23
Rot. Bonds6

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

1-ethoxy-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzene (PubChem CID 67864703) has the molecular formula C31H34O and a molecular weight of 422.61 g/mol. Its IUPAC name is 1-ethoxy-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzene.

Molecular Properties

Compound Name1-ethoxy-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzene
PubChem CID67864703
Molecular FormulaC31H34O
Molecular Weight422.61 g/mol
Exact Mass422.26
IUPAC Name1-ethoxy-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzene
SMILESCCCC1CCC(c2ccc(C#Cc3ccc(-c4ccc(OCC)cc4)cc3)cc2)CC1
InChIInChI=1S/C31H34O/c1-3-5-24-8-14-27(15-9-24)28-16-10-25(11-17-28)6-7-26-12-18-29(19-13-26)30-20-22-31(23-21-30)32-4-2/h10-13,16-24,27H,3-5,8-9,14-15H2,1-2H3
InChIKeyLDOPPNATZMTSMX-UHFFFAOYSA-N
XLogP8.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butylcyclohexyl)-4-[2-(4-ethoxyphenyl)ethynyl]benzene
CID 23391128
1-methyl-4-[2-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]ethynyl]benzene
CID 20683446
1-ethoxy-4-[4-(4-undecylcyclohexyl)phenyl]benzene
CID 20539346
1-(2-chloroethynyl)-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 19777678
1-(4-butylcyclohexyl)-4-ethoxybenzene
CID 3019938
1-ethoxy-4-[4-[4-(3-methylbutyl)cyclohexyl]phenyl]benzene
CID 20539326
2-ethoxy-6-[2-[4-(4-heptylcyclohexyl)phenyl]ethynyl]naphthalene
CID 19912583
1-butoxy-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 67865166
1-(2-iodoethynyl)-4-(4-propylcyclohexyl)benzene
CID 22123958
1-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-4-ethoxybenzene
CID 153454405
1-(4-propylcyclohexyl)-4-[4-(4-propylcyclohexyl)phenoxy]benzene
CID 19700194
2,6-difluoro-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzonitrile
CID 102416028

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzene?
The IUPAC name of 1-ethoxy-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzene (CID 67864703) is 1-ethoxy-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzene.
What is the SMILES notation for 1-ethoxy-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzene?
The canonical SMILES for 1-ethoxy-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzene is CCCC1CCC(c2ccc(C#Cc3ccc(-c4ccc(OCC)cc4)cc3)cc2)CC1.
What is the InChIKey of 1-ethoxy-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzene?
The InChIKey is LDOPPNATZMTSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34O/c1-3-5-24-8-14-27(15-9-24)28-16-10-25(11-17-28)6-7-26-12-18-29(19-13-26)30-20-22-31(23-21-30)32-4-2/h10-13,16-24,27H,3-5,8-9,14-15H2,1-2H3.
What are the key properties of 1-ethoxy-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzene?
1-ethoxy-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzene has a molecular weight of 422.61 g/mol, XLogP of 8.23, 6 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-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzene is sourced from PubChem (CID 67864703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).