(1E,3Z)-1-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-4-methylcycloocta-1,3-dien-6-yne

C18H14F2 — CID 143179618

IUPAC(1E,3Z)-1-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-4-methylcycloocta-1,3-dien-6-yne
SMILESC/C1=C/C=C(/C#Cc2c(F)cc(C)cc2F)CC#CC1
InChIInChI=1S/C18H14F2/c1-13-5-3-4-6-15(8-7-13)9-10-16-17(19)11-14(2)12-18(16)20/h7-8,11-12H,5-6H2,1-2H3/b13-7-,15-8+
InChIKeyPNDUEGKDUYSAMP-VXBLSONLSA-N
MW268.31 g/mol
LogP4.29
Rot. Bonds

About (1E,3Z)-1-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-4-methylcycloocta-1,3-dien-6-yne

(1E,3Z)-1-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-4-methylcycloocta-1,3-dien-6-yne (PubChem CID 143179618) has the molecular formula C18H14F2 and a molecular weight of 268.31 g/mol. Its IUPAC name is (1E,3Z)-1-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-4-methylcycloocta-1,3-dien-6-yne.

Molecular Properties

Compound Name(1E,3Z)-1-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-4-methylcycloocta-1,3-dien-6-yne
PubChem CID143179618
Molecular FormulaC18H14F2
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name(1E,3Z)-1-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-4-methylcycloocta-1,3-dien-6-yne
SMILESC/C1=C/C=C(/C#Cc2c(F)cc(C)cc2F)CC#CC1
InChIInChI=1S/C18H14F2/c1-13-5-3-4-6-15(8-7-13)9-10-16-17(19)11-14(2)12-18(16)20/h7-8,11-12H,5-6H2,1-2H3/b13-7-,15-8+
InChIKeyPNDUEGKDUYSAMP-VXBLSONLSA-N
XLogP4.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1E,3Z)-1-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-4-methylcycloocta-1,3-dien-6-yne with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-1-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-4-methylcycloocta-1,3-dien-6-yne?
The IUPAC name of (1E,3Z)-1-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-4-methylcycloocta-1,3-dien-6-yne (CID 143179618) is (1E,3Z)-1-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-4-methylcycloocta-1,3-dien-6-yne.
What is the SMILES notation for (1E,3Z)-1-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-4-methylcycloocta-1,3-dien-6-yne?
The canonical SMILES for (1E,3Z)-1-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-4-methylcycloocta-1,3-dien-6-yne is C/C1=C/C=C(/C#Cc2c(F)cc(C)cc2F)CC#CC1.
What is the InChIKey of (1E,3Z)-1-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-4-methylcycloocta-1,3-dien-6-yne?
The InChIKey is PNDUEGKDUYSAMP-VXBLSONLSA-N. The full InChI is InChI=1S/C18H14F2/c1-13-5-3-4-6-15(8-7-13)9-10-16-17(19)11-14(2)12-18(16)20/h7-8,11-12H,5-6H2,1-2H3/b13-7-,15-8+.
What are the key properties of (1E,3Z)-1-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-4-methylcycloocta-1,3-dien-6-yne?
(1E,3Z)-1-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-4-methylcycloocta-1,3-dien-6-yne has a molecular weight of 268.31 g/mol, XLogP of 4.29, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-1-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-4-methylcycloocta-1,3-dien-6-yne is sourced from PubChem (CID 143179618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).