1-nonyl-4-[2-[4-[(E)-4,4,4-trifluorobut-2-enoxy]phenyl]ethynyl]benzene

C27H31F3O — CID 139983619

IUPAC1-nonyl-4-[2-[4-[(E)-4,4,4-trifluorobut-2-enoxy]phenyl]ethynyl]benzene
SMILESCCCCCCCCCc1ccc(C#Cc2ccc(OC/C=C/C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H31F3O/c1-2-3-4-5-6-7-8-10-23-11-13-24(14-12-23)15-16-25-17-19-26(20-18-25)31-22-9-21-27(28,29)30/h9,11-14,17-21H,2-8,10,22H2,1H3/b21-9+
InChIKeyTZLSGSSTGRMPSK-ZVBGSRNCSA-N
MW428.54 g/mol
LogP7.88
Rot. Bonds11

About 1-nonyl-4-[2-[4-[(E)-4,4,4-trifluorobut-2-enoxy]phenyl]ethynyl]benzene

1-nonyl-4-[2-[4-[(E)-4,4,4-trifluorobut-2-enoxy]phenyl]ethynyl]benzene (PubChem CID 139983619) has the molecular formula C27H31F3O and a molecular weight of 428.54 g/mol. Its IUPAC name is 1-nonyl-4-[2-[4-[(E)-4,4,4-trifluorobut-2-enoxy]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-nonyl-4-[2-[4-[(E)-4,4,4-trifluorobut-2-enoxy]phenyl]ethynyl]benzene
PubChem CID139983619
Molecular FormulaC27H31F3O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC Name1-nonyl-4-[2-[4-[(E)-4,4,4-trifluorobut-2-enoxy]phenyl]ethynyl]benzene
SMILESCCCCCCCCCc1ccc(C#Cc2ccc(OC/C=C/C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H31F3O/c1-2-3-4-5-6-7-8-10-23-11-13-24(14-12-23)15-16-25-17-19-26(20-18-25)31-22-9-21-27(28,29)30/h9,11-14,17-21H,2-8,10,22H2,1H3/b21-9+
InChIKeyTZLSGSSTGRMPSK-ZVBGSRNCSA-N
XLogP7.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.54
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-nonyl-4-[2-[4-[(E)-4,4,4-trifluorobut-2-enoxy]phenyl]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-but-2-enoxy-4-[2-(4-heptylphenyl)ethynyl]benzene
CID 70371866
1-but-2-enoxy-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 70371640
1-pentyl-4-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene
CID 70371623
5-pentyl-2-[4-[4-(4,4,4-trifluorobut-2-enoxy)phenyl]phenyl]pyrimidine
CID 54493706
1-oct-2-enoxy-4-[2-(4-propylphenyl)ethynyl]benzene
CID 70371988
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 613607
1-heptyl-4-[6-(4-hexoxyphenyl)hex-3-en-1,5-diynyl]benzene
CID 54563707
1-ethoxy-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene
CID 19424967
[4-[2-(4-hexylphenyl)ethynyl]phenyl] prop-2-enoate
CID 145128079
1-(2-fluoroethynyl)-4-pentylbenzene
CID 18960146
1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
CID 20581935

Frequently Asked Questions

What is the IUPAC name of 1-nonyl-4-[2-[4-[(E)-4,4,4-trifluorobut-2-enoxy]phenyl]ethynyl]benzene?
The IUPAC name of 1-nonyl-4-[2-[4-[(E)-4,4,4-trifluorobut-2-enoxy]phenyl]ethynyl]benzene (CID 139983619) is 1-nonyl-4-[2-[4-[(E)-4,4,4-trifluorobut-2-enoxy]phenyl]ethynyl]benzene.
What is the SMILES notation for 1-nonyl-4-[2-[4-[(E)-4,4,4-trifluorobut-2-enoxy]phenyl]ethynyl]benzene?
The canonical SMILES for 1-nonyl-4-[2-[4-[(E)-4,4,4-trifluorobut-2-enoxy]phenyl]ethynyl]benzene is CCCCCCCCCc1ccc(C#Cc2ccc(OC/C=C/C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-nonyl-4-[2-[4-[(E)-4,4,4-trifluorobut-2-enoxy]phenyl]ethynyl]benzene?
The InChIKey is TZLSGSSTGRMPSK-ZVBGSRNCSA-N. The full InChI is InChI=1S/C27H31F3O/c1-2-3-4-5-6-7-8-10-23-11-13-24(14-12-23)15-16-25-17-19-26(20-18-25)31-22-9-21-27(28,29)30/h9,11-14,17-21H,2-8,10,22H2,1H3/b21-9+.
What are the key properties of 1-nonyl-4-[2-[4-[(E)-4,4,4-trifluorobut-2-enoxy]phenyl]ethynyl]benzene?
1-nonyl-4-[2-[4-[(E)-4,4,4-trifluorobut-2-enoxy]phenyl]ethynyl]benzene has a molecular weight of 428.54 g/mol, XLogP of 7.88, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nonyl-4-[2-[4-[(E)-4,4,4-trifluorobut-2-enoxy]phenyl]ethynyl]benzene is sourced from PubChem (CID 139983619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).