2,3-difluoro-1-[2-(4-heptylphenyl)ethynyl]-4-propoxybenzene

C24H28F2O — CID 67865423

IUPAC2,3-difluoro-1-[2-(4-heptylphenyl)ethynyl]-4-propoxybenzene
SMILESCCCCCCCc1ccc(C#Cc2ccc(OCCC)c(F)c2F)cc1
InChIInChI=1S/C24H28F2O/c1-3-5-6-7-8-9-19-10-12-20(13-11-19)14-15-21-16-17-22(27-18-4-2)24(26)23(21)25/h10-13,16-17H,3-9,18H2,1-2H3
InChIKeyKJERDCNBKMFITH-UHFFFAOYSA-N
MW370.48 g/mol
LogP6.67
Rot. Bonds9

About 2,3-difluoro-1-[2-(4-heptylphenyl)ethynyl]-4-propoxybenzene

2,3-difluoro-1-[2-(4-heptylphenyl)ethynyl]-4-propoxybenzene (PubChem CID 67865423) has the molecular formula C24H28F2O and a molecular weight of 370.48 g/mol. Its IUPAC name is 2,3-difluoro-1-[2-(4-heptylphenyl)ethynyl]-4-propoxybenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[2-(4-heptylphenyl)ethynyl]-4-propoxybenzene
PubChem CID67865423
Molecular FormulaC24H28F2O
Molecular Weight370.48 g/mol
Exact Mass370.21
IUPAC Name2,3-difluoro-1-[2-(4-heptylphenyl)ethynyl]-4-propoxybenzene
SMILESCCCCCCCc1ccc(C#Cc2ccc(OCCC)c(F)c2F)cc1
InChIInChI=1S/C24H28F2O/c1-3-5-6-7-8-9-19-10-12-20(13-11-19)14-15-21-16-17-22(27-18-4-2)24(26)23(21)25/h10-13,16-17H,3-9,18H2,1-2H3
InChIKeyKJERDCNBKMFITH-UHFFFAOYSA-N
XLogP6.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.48
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,3-difluoro-1-[2-(4-heptylphenyl)ethynyl]-4-propoxybenzene 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

2,3-difluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]-4-propoxybenzene
CID 67864649
1-ethoxy-2,3-difluoro-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 67864562
1-ethoxy-2,3-difluoro-4-[2-[4-(4-heptylphenyl)phenyl]ethynyl]benzene
CID 67864671
1-[2-(4-decylphenyl)ethynyl]-2,3-difluoro-4-(6-methylheptoxy)benzene
CID 139767243
(4-butoxyphenyl)-[4-[2-(2,3-difluoro-4-heptoxyphenyl)ethynyl]phenyl]diazene
CID 101091271
2,3-difluoro-1-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-4-propoxybenzene
CID 67865371
1-decoxy-2,3-difluoro-4-[2-[4-[(E)-hept-1-enyl]phenyl]ethynyl]benzene
CID 22922837
2,3-difluoro-1-(4-pentylphenyl)-4-[2-(4-propylphenyl)ethynyl]benzene
CID 67864568
2,3-difluoro-1-[2-(4-pentylphenyl)ethynyl]-4-(4-propylphenyl)benzene
CID 67865358
1,2-difluoro-3-methoxy-4-[2-(4-tetradecylphenyl)ethynyl]benzene
CID 141091997
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[2-(4-heptylphenyl)ethynyl]-4-propoxybenzene?
The IUPAC name of 2,3-difluoro-1-[2-(4-heptylphenyl)ethynyl]-4-propoxybenzene (CID 67865423) is 2,3-difluoro-1-[2-(4-heptylphenyl)ethynyl]-4-propoxybenzene.
What is the SMILES notation for 2,3-difluoro-1-[2-(4-heptylphenyl)ethynyl]-4-propoxybenzene?
The canonical SMILES for 2,3-difluoro-1-[2-(4-heptylphenyl)ethynyl]-4-propoxybenzene is CCCCCCCc1ccc(C#Cc2ccc(OCCC)c(F)c2F)cc1.
What is the InChIKey of 2,3-difluoro-1-[2-(4-heptylphenyl)ethynyl]-4-propoxybenzene?
The InChIKey is KJERDCNBKMFITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2O/c1-3-5-6-7-8-9-19-10-12-20(13-11-19)14-15-21-16-17-22(27-18-4-2)24(26)23(21)25/h10-13,16-17H,3-9,18H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[2-(4-heptylphenyl)ethynyl]-4-propoxybenzene?
2,3-difluoro-1-[2-(4-heptylphenyl)ethynyl]-4-propoxybenzene has a molecular weight of 370.48 g/mol, XLogP of 6.67, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[2-(4-heptylphenyl)ethynyl]-4-propoxybenzene is sourced from PubChem (CID 67865423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).