1,3-difluoro-5-(4-pent-4-ynylphenyl)-2-[2-(4-propylcyclohexyl)ethynyl]benzene

C28H30F2 — CID 142641536

IUPAC1,3-difluoro-5-(4-pent-4-ynylphenyl)-2-[2-(4-propylcyclohexyl)ethynyl]benzene
SMILESC#CCCCc1ccc(-c2cc(F)c(C#CC3CCC(CCC)CC3)c(F)c2)cc1
InChIInChI=1S/C28H30F2/c1-3-5-6-8-22-13-16-24(17-14-22)25-19-27(29)26(28(30)20-25)18-15-23-11-9-21(7-4-2)10-12-23/h1,13-14,16-17,19-21,23H,4-12H2,2H3
InChIKeyQHTONMQRSWQBTJ-UHFFFAOYSA-N
MW404.54 g/mol
LogP7.55
Rot. Bonds6

About 1,3-difluoro-5-(4-pent-4-ynylphenyl)-2-[2-(4-propylcyclohexyl)ethynyl]benzene

1,3-difluoro-5-(4-pent-4-ynylphenyl)-2-[2-(4-propylcyclohexyl)ethynyl]benzene (PubChem CID 142641536) has the molecular formula C28H30F2 and a molecular weight of 404.54 g/mol. Its IUPAC name is 1,3-difluoro-5-(4-pent-4-ynylphenyl)-2-[2-(4-propylcyclohexyl)ethynyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-5-(4-pent-4-ynylphenyl)-2-[2-(4-propylcyclohexyl)ethynyl]benzene
PubChem CID142641536
Molecular FormulaC28H30F2
Molecular Weight404.54 g/mol
Exact Mass404.23
IUPAC Name1,3-difluoro-5-(4-pent-4-ynylphenyl)-2-[2-(4-propylcyclohexyl)ethynyl]benzene
SMILESC#CCCCc1ccc(-c2cc(F)c(C#CC3CCC(CCC)CC3)c(F)c2)cc1
InChIInChI=1S/C28H30F2/c1-3-5-6-8-22-13-16-24(17-14-22)25-19-27(29)26(28(30)20-25)18-15-23-11-9-21(7-4-2)10-12-23/h1,13-14,16-17,19-21,23H,4-12H2,2H3
InChIKeyQHTONMQRSWQBTJ-UHFFFAOYSA-N
XLogP7.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,3-difluoro-5-(4-pent-4-ynylphenyl)-2-[2-(4-propylcyclohexyl)ethynyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-butylphenyl)-4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorobenzene;1-(4-butylphenyl)-2-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]benzene
CID 70382319
2,6-difluoro-4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]aniline
CID 167218017
1-(4-butylphenyl)-2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 57113325
2-fluoro-4-propyl-1-[4-[2-(4-prop-1-ynylcyclohexyl)ethyl]phenyl]benzene
CID 18653634
5-(4-butylphenyl)-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59247475
2-fluoro-4-[4-(2-fluoroethyl)phenyl]-1-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene
CID 21265276
1,3-difluoro-2-[2-(4-pentylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene
CID 101164594
2-[2-(4-ethylcyclohexyl)ethynyl]-1,3-difluoro-5-(4-pent-1-en-3-ylphenyl)benzene
CID 70207709
2-(3,4-difluorophenyl)-5-[2-(4-propylcyclohexyl)ethynyl]pyrimidine
CID 19386309
5-[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]phenyl]-1,3-difluoro-2-(fluoromethyl)benzene
CID 70820995
2-chloro-1,3-difluoro-5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene
CID 54054903
4-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-1,2-difluorobenzene
CID 14993447

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-(4-pent-4-ynylphenyl)-2-[2-(4-propylcyclohexyl)ethynyl]benzene?
The IUPAC name of 1,3-difluoro-5-(4-pent-4-ynylphenyl)-2-[2-(4-propylcyclohexyl)ethynyl]benzene (CID 142641536) is 1,3-difluoro-5-(4-pent-4-ynylphenyl)-2-[2-(4-propylcyclohexyl)ethynyl]benzene.
What is the SMILES notation for 1,3-difluoro-5-(4-pent-4-ynylphenyl)-2-[2-(4-propylcyclohexyl)ethynyl]benzene?
The canonical SMILES for 1,3-difluoro-5-(4-pent-4-ynylphenyl)-2-[2-(4-propylcyclohexyl)ethynyl]benzene is C#CCCCc1ccc(-c2cc(F)c(C#CC3CCC(CCC)CC3)c(F)c2)cc1.
What is the InChIKey of 1,3-difluoro-5-(4-pent-4-ynylphenyl)-2-[2-(4-propylcyclohexyl)ethynyl]benzene?
The InChIKey is QHTONMQRSWQBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2/c1-3-5-6-8-22-13-16-24(17-14-22)25-19-27(29)26(28(30)20-25)18-15-23-11-9-21(7-4-2)10-12-23/h1,13-14,16-17,19-21,23H,4-12H2,2H3.
What are the key properties of 1,3-difluoro-5-(4-pent-4-ynylphenyl)-2-[2-(4-propylcyclohexyl)ethynyl]benzene?
1,3-difluoro-5-(4-pent-4-ynylphenyl)-2-[2-(4-propylcyclohexyl)ethynyl]benzene has a molecular weight of 404.54 g/mol, XLogP of 7.55, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-(4-pent-4-ynylphenyl)-2-[2-(4-propylcyclohexyl)ethynyl]benzene is sourced from PubChem (CID 142641536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).