4-[2-(4-ethylphenyl)ethynyl]-2-fluoro-1-(4-propylcyclohexyl)oxybenzene;formaldehyde

C26H31FO2 — CID 158807191

IUPAC4-[2-(4-ethylphenyl)ethynyl]-2-fluoro-1-(4-propylcyclohexyl)oxybenzene;formaldehyde
SMILESC=O.CCCC1CCC(Oc2ccc(C#Cc3ccc(CC)cc3)cc2F)CC1
InChIInChI=1S/C25H29FO.CH2O/c1-3-5-20-12-15-23(16-13-20)27-25-17-14-22(18-24(25)26)11-10-21-8-6-19(4-2)7-9-21;1-2/h6-9,14,17-18,20,23H,3-5,12-13,15-16H2,1-2H3;1H2
InChIKeyIUFKLDAFQNWUIE-UHFFFAOYSA-N
MW394.53 g/mol
LogP6.34
Rot. Bonds5

About 4-[2-(4-ethylphenyl)ethynyl]-2-fluoro-1-(4-propylcyclohexyl)oxybenzene;formaldehyde

4-[2-(4-ethylphenyl)ethynyl]-2-fluoro-1-(4-propylcyclohexyl)oxybenzene;formaldehyde (PubChem CID 158807191) has the molecular formula C26H31FO2 and a molecular weight of 394.53 g/mol. Its IUPAC name is 4-[2-(4-ethylphenyl)ethynyl]-2-fluoro-1-(4-propylcyclohexyl)oxybenzene;formaldehyde.

Molecular Properties

Compound Name4-[2-(4-ethylphenyl)ethynyl]-2-fluoro-1-(4-propylcyclohexyl)oxybenzene;formaldehyde
PubChem CID158807191
Molecular FormulaC26H31FO2
Molecular Weight394.53 g/mol
Exact Mass394.23
IUPAC Name4-[2-(4-ethylphenyl)ethynyl]-2-fluoro-1-(4-propylcyclohexyl)oxybenzene;formaldehyde
SMILESC=O.CCCC1CCC(Oc2ccc(C#Cc3ccc(CC)cc3)cc2F)CC1
InChIInChI=1S/C25H29FO.CH2O/c1-3-5-20-12-15-23(16-13-20)27-25-17-14-22(18-24(25)26)11-10-21-8-6-19(4-2)7-9-21;1-2/h6-9,14,17-18,20,23H,3-5,12-13,15-16H2,1-2H3;1H2
InChIKeyIUFKLDAFQNWUIE-UHFFFAOYSA-N
XLogP6.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.53
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-1-propoxy-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 67864505
6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-(4-hexylcyclohexyl)naphthalene
CID 139876622
6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-[2-(4-methylcyclohexyl)ethyl]naphthalene
CID 139875831
1-chloro-2-fluoro-4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 67858554
2-bromo-4-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1-ethoxybenzene
CID 139762038
6-[2-(4-butylcyclohexyl)ethyl]-2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-1-fluoronaphthalene
CID 139851027
4-[2-(4-ethylphenyl)ethynyl]-2-fluorophenol
CID 170842246
2-fluoro-6-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139856901
1-fluoro-2-hexyl-6-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876680
2-fluoro-4-(4-propylcyclohexyl)-1-[2-(4-propylphenyl)ethynyl]benzene
CID 14365889
6-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-2-ethyl-1-fluoronaphthalene
CID 139876991
6-[2-[4-[2-(4-ethylphenyl)ethynyl]-3-methylphenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 162705144

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethylphenyl)ethynyl]-2-fluoro-1-(4-propylcyclohexyl)oxybenzene;formaldehyde?
The IUPAC name of 4-[2-(4-ethylphenyl)ethynyl]-2-fluoro-1-(4-propylcyclohexyl)oxybenzene;formaldehyde (CID 158807191) is 4-[2-(4-ethylphenyl)ethynyl]-2-fluoro-1-(4-propylcyclohexyl)oxybenzene;formaldehyde.
What is the SMILES notation for 4-[2-(4-ethylphenyl)ethynyl]-2-fluoro-1-(4-propylcyclohexyl)oxybenzene;formaldehyde?
The canonical SMILES for 4-[2-(4-ethylphenyl)ethynyl]-2-fluoro-1-(4-propylcyclohexyl)oxybenzene;formaldehyde is C=O.CCCC1CCC(Oc2ccc(C#Cc3ccc(CC)cc3)cc2F)CC1.
What is the InChIKey of 4-[2-(4-ethylphenyl)ethynyl]-2-fluoro-1-(4-propylcyclohexyl)oxybenzene;formaldehyde?
The InChIKey is IUFKLDAFQNWUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FO.CH2O/c1-3-5-20-12-15-23(16-13-20)27-25-17-14-22(18-24(25)26)11-10-21-8-6-19(4-2)7-9-21;1-2/h6-9,14,17-18,20,23H,3-5,12-13,15-16H2,1-2H3;1H2.
What are the key properties of 4-[2-(4-ethylphenyl)ethynyl]-2-fluoro-1-(4-propylcyclohexyl)oxybenzene;formaldehyde?
4-[2-(4-ethylphenyl)ethynyl]-2-fluoro-1-(4-propylcyclohexyl)oxybenzene;formaldehyde has a molecular weight of 394.53 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-ethylphenyl)ethynyl]-2-fluoro-1-(4-propylcyclohexyl)oxybenzene;formaldehyde is sourced from PubChem (CID 158807191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).