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

C29H30F2O — CID 67864649

IUPAC2,3-difluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]-4-propoxybenzene
SMILESCCCCCCc1ccc(-c2ccc(C#Cc3ccc(OCCC)c(F)c3F)cc2)cc1
InChIInChI=1S/C29H30F2O/c1-3-5-6-7-8-22-9-14-24(15-10-22)25-16-11-23(12-17-25)13-18-26-19-20-27(32-21-4-2)29(31)28(26)30/h9-12,14-17,19-20H,3-8,21H2,1-2H3
InChIKeyICHMINUOQIBPKF-UHFFFAOYSA-N
MW432.55 g/mol
LogP7.94
Rot. Bonds9

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

2,3-difluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]-4-propoxybenzene (PubChem CID 67864649) has the molecular formula C29H30F2O and a molecular weight of 432.55 g/mol. Its IUPAC name is 2,3-difluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]-4-propoxybenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]-4-propoxybenzene
PubChem CID67864649
Molecular FormulaC29H30F2O
Molecular Weight432.55 g/mol
Exact Mass432.23
IUPAC Name2,3-difluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]-4-propoxybenzene
SMILESCCCCCCc1ccc(-c2ccc(C#Cc3ccc(OCCC)c(F)c3F)cc2)cc1
InChIInChI=1S/C29H30F2O/c1-3-5-6-7-8-22-9-14-24(15-10-22)25-16-11-23(12-17-25)13-18-26-19-20-27(32-21-4-2)29(31)28(26)30/h9-12,14-17,19-20H,3-8,21H2,1-2H3
InChIKeyICHMINUOQIBPKF-UHFFFAOYSA-N
XLogP7.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 57.94
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'}

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Related Compounds

2,3-difluoro-1-[2-(4-heptylphenyl)ethynyl]-4-propoxybenzene
CID 67865423
1-ethoxy-2,3-difluoro-4-[2-[4-(4-heptylphenyl)phenyl]ethynyl]benzene
CID 67864671
1-ethoxy-2,3-difluoro-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 67864562
1-[2-(4-decylphenyl)ethynyl]-2,3-difluoro-4-(6-methylheptoxy)benzene
CID 139767243
1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene
CID 54324637
1-decoxy-2,3-difluoro-4-[4-(4-pentylphenyl)phenyl]benzene
CID 54447288
1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 54557700
(4-butoxyphenyl)-[4-[2-(2,3-difluoro-4-heptoxyphenyl)ethynyl]phenyl]diazene
CID 101091271
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
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

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]-4-propoxybenzene?
The IUPAC name of 2,3-difluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]-4-propoxybenzene (CID 67864649) is 2,3-difluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]-4-propoxybenzene.
What is the SMILES notation for 2,3-difluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]-4-propoxybenzene?
The canonical SMILES for 2,3-difluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]-4-propoxybenzene is CCCCCCc1ccc(-c2ccc(C#Cc3ccc(OCCC)c(F)c3F)cc2)cc1.
What is the InChIKey of 2,3-difluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]-4-propoxybenzene?
The InChIKey is ICHMINUOQIBPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2O/c1-3-5-6-7-8-22-9-14-24(15-10-22)25-16-11-23(12-17-25)13-18-26-19-20-27(32-21-4-2)29(31)28(26)30/h9-12,14-17,19-20H,3-8,21H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]-4-propoxybenzene?
2,3-difluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]-4-propoxybenzene has a molecular weight of 432.55 g/mol, XLogP of 7.94, 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-(4-hexylphenyl)phenyl]ethynyl]-4-propoxybenzene is sourced from PubChem (CID 67864649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).