2-[2-(4-ethylcyclohexyl)ethynyl]-1,3-difluoro-5-(4-pent-1-en-3-ylphenyl)benzene

C27H30F2 — CID 70207709

IUPAC2-[2-(4-ethylcyclohexyl)ethynyl]-1,3-difluoro-5-(4-pent-1-en-3-ylphenyl)benzene
SMILESC=CC(CC)c1ccc(-c2cc(F)c(C#CC3CCC(CC)CC3)c(F)c2)cc1
InChIInChI=1S/C27H30F2/c1-4-19-7-9-20(10-8-19)11-16-25-26(28)17-24(18-27(25)29)23-14-12-22(13-15-23)21(5-2)6-3/h5,12-15,17-21H,2,4,6-10H2,1,3H3
InChIKeyUFLNYAVVLAJXKJ-UHFFFAOYSA-N
MW392.53 g/mol
LogP7.88
Rot. Bonds5

About 2-[2-(4-ethylcyclohexyl)ethynyl]-1,3-difluoro-5-(4-pent-1-en-3-ylphenyl)benzene

2-[2-(4-ethylcyclohexyl)ethynyl]-1,3-difluoro-5-(4-pent-1-en-3-ylphenyl)benzene (PubChem CID 70207709) has the molecular formula C27H30F2 and a molecular weight of 392.53 g/mol. Its IUPAC name is 2-[2-(4-ethylcyclohexyl)ethynyl]-1,3-difluoro-5-(4-pent-1-en-3-ylphenyl)benzene.

Molecular Properties

Compound Name2-[2-(4-ethylcyclohexyl)ethynyl]-1,3-difluoro-5-(4-pent-1-en-3-ylphenyl)benzene
PubChem CID70207709
Molecular FormulaC27H30F2
Molecular Weight392.53 g/mol
Exact Mass392.23
IUPAC Name2-[2-(4-ethylcyclohexyl)ethynyl]-1,3-difluoro-5-(4-pent-1-en-3-ylphenyl)benzene
SMILESC=CC(CC)c1ccc(-c2cc(F)c(C#CC3CCC(CC)CC3)c(F)c2)cc1
InChIInChI=1S/C27H30F2/c1-4-19-7-9-20(10-8-19)11-16-25-26(28)17-24(18-27(25)29)23-14-12-22(13-15-23)21(5-2)6-3/h5,12-15,17-21H,2,4,6-10H2,1,3H3
InChIKeyUFLNYAVVLAJXKJ-UHFFFAOYSA-N
XLogP7.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.53
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylcyclohexyl)ethynyl]-1,3-difluoro-5-(4-pent-1-en-3-ylphenyl)benzene?
The IUPAC name of 2-[2-(4-ethylcyclohexyl)ethynyl]-1,3-difluoro-5-(4-pent-1-en-3-ylphenyl)benzene (CID 70207709) is 2-[2-(4-ethylcyclohexyl)ethynyl]-1,3-difluoro-5-(4-pent-1-en-3-ylphenyl)benzene.
What is the SMILES notation for 2-[2-(4-ethylcyclohexyl)ethynyl]-1,3-difluoro-5-(4-pent-1-en-3-ylphenyl)benzene?
The canonical SMILES for 2-[2-(4-ethylcyclohexyl)ethynyl]-1,3-difluoro-5-(4-pent-1-en-3-ylphenyl)benzene is C=CC(CC)c1ccc(-c2cc(F)c(C#CC3CCC(CC)CC3)c(F)c2)cc1.
What is the InChIKey of 2-[2-(4-ethylcyclohexyl)ethynyl]-1,3-difluoro-5-(4-pent-1-en-3-ylphenyl)benzene?
The InChIKey is UFLNYAVVLAJXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2/c1-4-19-7-9-20(10-8-19)11-16-25-26(28)17-24(18-27(25)29)23-14-12-22(13-15-23)21(5-2)6-3/h5,12-15,17-21H,2,4,6-10H2,1,3H3.
What are the key properties of 2-[2-(4-ethylcyclohexyl)ethynyl]-1,3-difluoro-5-(4-pent-1-en-3-ylphenyl)benzene?
2-[2-(4-ethylcyclohexyl)ethynyl]-1,3-difluoro-5-(4-pent-1-en-3-ylphenyl)benzene has a molecular weight of 392.53 g/mol, XLogP of 7.88, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylcyclohexyl)ethynyl]-1,3-difluoro-5-(4-pent-1-en-3-ylphenyl)benzene is sourced from PubChem (CID 70207709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).