1-ethoxy-2,3-difluoro-4-[2-[4-(4-heptylphenyl)phenyl]ethynyl]benzene

C29H30F2O — CID 67864671

IUPAC1-ethoxy-2,3-difluoro-4-[2-[4-(4-heptylphenyl)phenyl]ethynyl]benzene
SMILESCCCCCCCc1ccc(-c2ccc(C#Cc3ccc(OCC)c(F)c3F)cc2)cc1
InChIInChI=1S/C29H30F2O/c1-3-5-6-7-8-9-22-10-15-24(16-11-22)25-17-12-23(13-18-25)14-19-26-20-21-27(32-4-2)29(31)28(26)30/h10-13,15-18,20-21H,3-9H2,1-2H3
InChIKeyKQIHZAWQOIEHTC-UHFFFAOYSA-N
MW432.55 g/mol
LogP7.94
Rot. Bonds9

About 1-ethoxy-2,3-difluoro-4-[2-[4-(4-heptylphenyl)phenyl]ethynyl]benzene

1-ethoxy-2,3-difluoro-4-[2-[4-(4-heptylphenyl)phenyl]ethynyl]benzene (PubChem CID 67864671) has the molecular formula C29H30F2O and a molecular weight of 432.55 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-[2-[4-(4-heptylphenyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-ethoxy-2,3-difluoro-4-[2-[4-(4-heptylphenyl)phenyl]ethynyl]benzene
PubChem CID67864671
Molecular FormulaC29H30F2O
Molecular Weight432.55 g/mol
Exact Mass432.23
IUPAC Name1-ethoxy-2,3-difluoro-4-[2-[4-(4-heptylphenyl)phenyl]ethynyl]benzene
SMILESCCCCCCCc1ccc(-c2ccc(C#Cc3ccc(OCC)c(F)c3F)cc2)cc1
InChIInChI=1S/C29H30F2O/c1-3-5-6-7-8-9-22-10-15-24(16-11-22)25-17-12-23(13-18-25)14-19-26-20-21-27(32-4-2)29(31)28(26)30/h10-13,15-18,20-21H,3-9H2,1-2H3
InChIKeyKQIHZAWQOIEHTC-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

1-ethoxy-2,3-difluoro-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 67864562
2,3-difluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]-4-propoxybenzene
CID 67864649
2,3-difluoro-1-[2-(4-heptylphenyl)ethynyl]-4-propoxybenzene
CID 67865423
1-[2-(4-decylphenyl)ethynyl]-2,3-difluoro-4-(6-methylheptoxy)benzene
CID 139767243
1-[2-(4-but-3-enylphenyl)ethynyl]-4-ethoxy-2,3-difluorobenzene
CID 139767130
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
4-chloro-2-fluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]benzene
CID 139730162
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
1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene
CID 18960043

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2,3-difluoro-4-[2-[4-(4-heptylphenyl)phenyl]ethynyl]benzene?
The IUPAC name of 1-ethoxy-2,3-difluoro-4-[2-[4-(4-heptylphenyl)phenyl]ethynyl]benzene (CID 67864671) is 1-ethoxy-2,3-difluoro-4-[2-[4-(4-heptylphenyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 1-ethoxy-2,3-difluoro-4-[2-[4-(4-heptylphenyl)phenyl]ethynyl]benzene?
The canonical SMILES for 1-ethoxy-2,3-difluoro-4-[2-[4-(4-heptylphenyl)phenyl]ethynyl]benzene is CCCCCCCc1ccc(-c2ccc(C#Cc3ccc(OCC)c(F)c3F)cc2)cc1.
What is the InChIKey of 1-ethoxy-2,3-difluoro-4-[2-[4-(4-heptylphenyl)phenyl]ethynyl]benzene?
The InChIKey is KQIHZAWQOIEHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2O/c1-3-5-6-7-8-9-22-10-15-24(16-11-22)25-17-12-23(13-18-25)14-19-26-20-21-27(32-4-2)29(31)28(26)30/h10-13,15-18,20-21H,3-9H2,1-2H3.
What are the key properties of 1-ethoxy-2,3-difluoro-4-[2-[4-(4-heptylphenyl)phenyl]ethynyl]benzene?
1-ethoxy-2,3-difluoro-4-[2-[4-(4-heptylphenyl)phenyl]ethynyl]benzene 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 1-ethoxy-2,3-difluoro-4-[2-[4-(4-heptylphenyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 67864671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).