1-decoxy-2,3-difluoro-4-[2-[4-[(E)-hept-1-enyl]phenyl]ethynyl]benzene

C31H40F2O — CID 22922837

IUPAC1-decoxy-2,3-difluoro-4-[2-[4-[(E)-hept-1-enyl]phenyl]ethynyl]benzene
SMILESCCCCC/C=C/c1ccc(C#Cc2ccc(OCCCCCCCCCC)c(F)c2F)cc1
InChIInChI=1S/C31H40F2O/c1-3-5-7-9-10-11-13-15-25-34-29-24-23-28(30(32)31(29)33)22-21-27-19-17-26(18-20-27)16-14-12-8-6-4-2/h14,16-20,23-24H,3-13,15,25H2,1-2H3/b16-14+
InChIKeyNPSHDVCLWLLKGF-JQIJEIRASA-N
MW466.66 g/mol
LogP9.48
Rot. Bonds15

About 1-decoxy-2,3-difluoro-4-[2-[4-[(E)-hept-1-enyl]phenyl]ethynyl]benzene

1-decoxy-2,3-difluoro-4-[2-[4-[(E)-hept-1-enyl]phenyl]ethynyl]benzene (PubChem CID 22922837) has the molecular formula C31H40F2O and a molecular weight of 466.66 g/mol. Its IUPAC name is 1-decoxy-2,3-difluoro-4-[2-[4-[(E)-hept-1-enyl]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-decoxy-2,3-difluoro-4-[2-[4-[(E)-hept-1-enyl]phenyl]ethynyl]benzene
PubChem CID22922837
Molecular FormulaC31H40F2O
Molecular Weight466.66 g/mol
Exact Mass466.30
IUPAC Name1-decoxy-2,3-difluoro-4-[2-[4-[(E)-hept-1-enyl]phenyl]ethynyl]benzene
SMILESCCCCC/C=C/c1ccc(C#Cc2ccc(OCCCCCCCCCC)c(F)c2F)cc1
InChIInChI=1S/C31H40F2O/c1-3-5-7-9-10-11-13-15-25-34-29-24-23-28(30(32)31(29)33)22-21-27-19-17-26(18-20-27)16-14-12-8-6-4-2/h14,16-20,23-24H,3-13,15,25H2,1-2H3/b16-14+
InChIKeyNPSHDVCLWLLKGF-JQIJEIRASA-N
XLogP9.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.66
LogP ≤ 59.48
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

(4-butoxyphenyl)-[4-[2-(2,3-difluoro-4-heptoxyphenyl)ethynyl]phenyl]diazene
CID 101091271
2,3-difluoro-1-[2-(4-heptylphenyl)ethynyl]-4-propoxybenzene
CID 67865423
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-[2-(4-decylphenyl)ethynyl]-2,3-difluoro-4-(6-methylheptoxy)benzene
CID 139767243
2-(4-decoxy-2,3-difluorophenyl)-5-non-1-enylpyrimidine
CID 54375620
2-(4-decoxy-2,3-difluorophenyl)-5-[(E)-non-1-enyl]pyrimidine
CID 21197075
2-(2,3-difluoro-4-nonoxyphenyl)-5-non-1-enylpyrimidine
CID 54017457
5-[(E)-11-(4-cyanophenoxy)undec-1-enyl]-2-octoxybenzonitrile
CID 134420906
1-ethoxy-2,3-difluoro-4-[2-[4-(4-heptylphenyl)phenyl]ethynyl]benzene
CID 67864671
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
2,3-difluoro-1-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-4-propoxybenzene
CID 67865371

Frequently Asked Questions

What is the IUPAC name of 1-decoxy-2,3-difluoro-4-[2-[4-[(E)-hept-1-enyl]phenyl]ethynyl]benzene?
The IUPAC name of 1-decoxy-2,3-difluoro-4-[2-[4-[(E)-hept-1-enyl]phenyl]ethynyl]benzene (CID 22922837) is 1-decoxy-2,3-difluoro-4-[2-[4-[(E)-hept-1-enyl]phenyl]ethynyl]benzene.
What is the SMILES notation for 1-decoxy-2,3-difluoro-4-[2-[4-[(E)-hept-1-enyl]phenyl]ethynyl]benzene?
The canonical SMILES for 1-decoxy-2,3-difluoro-4-[2-[4-[(E)-hept-1-enyl]phenyl]ethynyl]benzene is CCCCC/C=C/c1ccc(C#Cc2ccc(OCCCCCCCCCC)c(F)c2F)cc1.
What is the InChIKey of 1-decoxy-2,3-difluoro-4-[2-[4-[(E)-hept-1-enyl]phenyl]ethynyl]benzene?
The InChIKey is NPSHDVCLWLLKGF-JQIJEIRASA-N. The full InChI is InChI=1S/C31H40F2O/c1-3-5-7-9-10-11-13-15-25-34-29-24-23-28(30(32)31(29)33)22-21-27-19-17-26(18-20-27)16-14-12-8-6-4-2/h14,16-20,23-24H,3-13,15,25H2,1-2H3/b16-14+.
What are the key properties of 1-decoxy-2,3-difluoro-4-[2-[4-[(E)-hept-1-enyl]phenyl]ethynyl]benzene?
1-decoxy-2,3-difluoro-4-[2-[4-[(E)-hept-1-enyl]phenyl]ethynyl]benzene has a molecular weight of 466.66 g/mol, XLogP of 9.48, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decoxy-2,3-difluoro-4-[2-[4-[(E)-hept-1-enyl]phenyl]ethynyl]benzene is sourced from PubChem (CID 22922837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).