5-butoxy-2-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]benzonitrile

C27H31NO — CID 139762011

IUPAC5-butoxy-2-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]benzonitrile
SMILESCCCCOc1ccc(C#Cc2ccc(C3CCC(CC)CC3)cc2)c(C#N)c1
InChIInChI=1S/C27H31NO/c1-3-5-18-29-27-17-16-25(26(19-27)20-28)15-10-22-8-13-24(14-9-22)23-11-6-21(4-2)7-12-23/h8-9,13-14,16-17,19,21,23H,3-7,11-12,18H2,1-2H3
InChIKeyNLLRRUNHCKBQPE-UHFFFAOYSA-N
MW385.55 g/mol
LogP6.82
Rot. Bonds6

About 5-butoxy-2-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]benzonitrile

5-butoxy-2-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]benzonitrile (PubChem CID 139762011) has the molecular formula C27H31NO and a molecular weight of 385.55 g/mol. Its IUPAC name is 5-butoxy-2-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]benzonitrile.

Molecular Properties

Compound Name5-butoxy-2-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]benzonitrile
PubChem CID139762011
Molecular FormulaC27H31NO
Molecular Weight385.55 g/mol
Exact Mass385.24
IUPAC Name5-butoxy-2-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]benzonitrile
SMILESCCCCOc1ccc(C#Cc2ccc(C3CCC(CC)CC3)cc2)c(C#N)c1
InChIInChI=1S/C27H31NO/c1-3-5-18-29-27-17-16-25(26(19-27)20-28)15-10-22-8-13-24(14-9-22)23-11-6-21(4-2)7-12-23/h8-9,13-14,16-17,19,21,23H,3-7,11-12,18H2,1-2H3
InChIKeyNLLRRUNHCKBQPE-UHFFFAOYSA-N
XLogP6.82
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.55
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]-6-pentoxynaphthalene
CID 19912664
2,3-difluoro-4-[[4-(4-hexoxyphenyl)cyclohexyl]methoxy]benzonitrile
CID 23052126
4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-fluorobenzonitrile
CID 70382865
1-butoxy-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 67865166
1-(4-butylcyclohexyl)-4-[2-(4-ethoxyphenyl)ethynyl]benzene
CID 23391128
1-(4-methylcyclohexyl)-4-[2-(4-propoxyphenyl)ethynyl]benzene
CID 58933295
5-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-ethylbenzonitrile
CID 139761980
1-[3-(2-butylcyclohexyl)propoxy]-4-(4-ethylcyclohexyl)benzene
CID 67829684
2-ethoxy-6-[2-[4-(4-heptylcyclohexyl)phenyl]ethynyl]naphthalene
CID 19912583
5-butoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine;5-propoxy-2-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]pyridine
CID 161141309
2,3-difluoro-1-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-4-propoxybenzene
CID 67865371
1-(4-ethylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 67864736

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-2-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]benzonitrile?
The IUPAC name of 5-butoxy-2-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]benzonitrile (CID 139762011) is 5-butoxy-2-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]benzonitrile.
What is the SMILES notation for 5-butoxy-2-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]benzonitrile?
The canonical SMILES for 5-butoxy-2-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]benzonitrile is CCCCOc1ccc(C#Cc2ccc(C3CCC(CC)CC3)cc2)c(C#N)c1.
What is the InChIKey of 5-butoxy-2-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]benzonitrile?
The InChIKey is NLLRRUNHCKBQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO/c1-3-5-18-29-27-17-16-25(26(19-27)20-28)15-10-22-8-13-24(14-9-22)23-11-6-21(4-2)7-12-23/h8-9,13-14,16-17,19,21,23H,3-7,11-12,18H2,1-2H3.
What are the key properties of 5-butoxy-2-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]benzonitrile?
5-butoxy-2-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]benzonitrile has a molecular weight of 385.55 g/mol, XLogP of 6.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-2-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]benzonitrile is sourced from PubChem (CID 139762011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).