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

C29H40F2 — CID 70209618

IUPAC2-[2-(4-ethylcyclohexyl)ethynyl]-1,3-difluoro-5-[2-(4-pent-1-en-3-ylcyclohexyl)ethyl]benzene
SMILESC=CC(CC)C1CCC(CCc2cc(F)c(C#CC3CCC(CC)CC3)c(F)c2)CC1
InChIInChI=1S/C29H40F2/c1-4-21-7-9-22(10-8-21)15-18-27-28(30)19-24(20-29(27)31)12-11-23-13-16-26(17-14-23)25(5-2)6-3/h5,19-23,25-26H,2,4,6-14,16-17H2,1,3H3
InChIKeyCUVGVFHREINXPR-UHFFFAOYSA-N
MW426.64 g/mol
LogP8.48
Rot. Bonds7

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

2-[2-(4-ethylcyclohexyl)ethynyl]-1,3-difluoro-5-[2-(4-pent-1-en-3-ylcyclohexyl)ethyl]benzene (PubChem CID 70209618) has the molecular formula C29H40F2 and a molecular weight of 426.64 g/mol. Its IUPAC name is 2-[2-(4-ethylcyclohexyl)ethynyl]-1,3-difluoro-5-[2-(4-pent-1-en-3-ylcyclohexyl)ethyl]benzene.

Molecular Properties

Compound Name2-[2-(4-ethylcyclohexyl)ethynyl]-1,3-difluoro-5-[2-(4-pent-1-en-3-ylcyclohexyl)ethyl]benzene
PubChem CID70209618
Molecular FormulaC29H40F2
Molecular Weight426.64 g/mol
Exact Mass426.31
IUPAC Name2-[2-(4-ethylcyclohexyl)ethynyl]-1,3-difluoro-5-[2-(4-pent-1-en-3-ylcyclohexyl)ethyl]benzene
SMILESC=CC(CC)C1CCC(CCc2cc(F)c(C#CC3CCC(CC)CC3)c(F)c2)CC1
InChIInChI=1S/C29H40F2/c1-4-21-7-9-22(10-8-21)15-18-27-28(30)19-24(20-29(27)31)12-11-23-13-16-26(17-14-23)25(5-2)6-3/h5,19-23,25-26H,2,4,6-14,16-17H2,1,3H3
InChIKeyCUVGVFHREINXPR-UHFFFAOYSA-N
XLogP8.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.64
LogP ≤ 58.48
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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Related Compounds

1-[2-(4-chlorocyclohexyl)ethynyl]-4-[2-(4-pent-1-en-3-ylcyclohexyl)ethyl]benzene
CID 70210099
2-[2-(4-ethylcyclohexyl)ethynyl]-1,3-difluoro-5-(4-pent-1-en-3-ylphenyl)benzene
CID 70207709
4-[2-[4-[(E)-2-[4-(4-ethylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]ethyl]-1,2-difluorobenzene
CID 19992698
2-[2-[4-(2-chloroethenyl)cyclohexyl]ethynyl]-1,3-difluoro-5-pentylbenzene
CID 173348223
2,6-difluoro-4-[2-[4-[2-(4-prop-2-enylcyclohexyl)ethyl]cyclohexyl]ethyl]benzonitrile
CID 139901549
2-fluoro-4-propyl-1-[4-[2-(4-prop-1-ynylcyclohexyl)ethyl]phenyl]benzene
CID 18653634
5-(2-cyclopropylethyl)-1,3-difluoro-2-propan-2-ylbenzene
CID 167149931
1,3-difluoro-5-(4-pent-4-ynylphenyl)-2-[2-(4-propylcyclohexyl)ethynyl]benzene
CID 142641536
1-(4-pent-1-en-3-ylcyclohexyl)-4-[2-[4-(trifluoromethoxy)cyclohexyl]ethynyl]benzene
CID 70210612
1,3-difluoro-2-[2-[4-(4-fluorocyclohex-3-en-1-yl)cyclohexyl]ethynyl]-5-propylbenzene
CID 67650802
1,2,3-trifluoro-5-[2-[4-[(E)-hex-3-enyl]cyclohexyl]ethyl]benzene
CID 67589901
2,6-difluoro-4-[2-[4-(2-prop-2-enoxyethyl)cyclohexyl]ethyl]benzonitrile
CID 139901548

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylcyclohexyl)ethynyl]-1,3-difluoro-5-[2-(4-pent-1-en-3-ylcyclohexyl)ethyl]benzene?
The IUPAC name of 2-[2-(4-ethylcyclohexyl)ethynyl]-1,3-difluoro-5-[2-(4-pent-1-en-3-ylcyclohexyl)ethyl]benzene (CID 70209618) is 2-[2-(4-ethylcyclohexyl)ethynyl]-1,3-difluoro-5-[2-(4-pent-1-en-3-ylcyclohexyl)ethyl]benzene.
What is the SMILES notation for 2-[2-(4-ethylcyclohexyl)ethynyl]-1,3-difluoro-5-[2-(4-pent-1-en-3-ylcyclohexyl)ethyl]benzene?
The canonical SMILES for 2-[2-(4-ethylcyclohexyl)ethynyl]-1,3-difluoro-5-[2-(4-pent-1-en-3-ylcyclohexyl)ethyl]benzene is C=CC(CC)C1CCC(CCc2cc(F)c(C#CC3CCC(CC)CC3)c(F)c2)CC1.
What is the InChIKey of 2-[2-(4-ethylcyclohexyl)ethynyl]-1,3-difluoro-5-[2-(4-pent-1-en-3-ylcyclohexyl)ethyl]benzene?
The InChIKey is CUVGVFHREINXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F2/c1-4-21-7-9-22(10-8-21)15-18-27-28(30)19-24(20-29(27)31)12-11-23-13-16-26(17-14-23)25(5-2)6-3/h5,19-23,25-26H,2,4,6-14,16-17H2,1,3H3.
What are the key properties of 2-[2-(4-ethylcyclohexyl)ethynyl]-1,3-difluoro-5-[2-(4-pent-1-en-3-ylcyclohexyl)ethyl]benzene?
2-[2-(4-ethylcyclohexyl)ethynyl]-1,3-difluoro-5-[2-(4-pent-1-en-3-ylcyclohexyl)ethyl]benzene has a molecular weight of 426.64 g/mol, XLogP of 8.48, 7 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-[2-(4-pent-1-en-3-ylcyclohexyl)ethyl]benzene is sourced from PubChem (CID 70209618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).