2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-1-fluoro-3-methyl-5-pentylbenzene

C30H33F — CID 134371144

IUPAC2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-1-fluoro-3-methyl-5-pentylbenzene
SMILESCCCCCc1cc(C)c(C#Cc2ccc(-c3ccc(CCCC)cc3)cc2)c(F)c1
InChIInChI=1S/C30H33F/c1-4-6-8-10-26-21-23(3)29(30(31)22-26)20-15-25-13-18-28(19-14-25)27-16-11-24(12-17-27)9-7-5-2/h11-14,16-19,21-22H,4-10H2,1-3H3
InChIKeyCCAMJWXVXFLHMC-UHFFFAOYSA-N
MW412.59 g/mol
LogP8.28
Rot. Bonds8

About 2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-1-fluoro-3-methyl-5-pentylbenzene

2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-1-fluoro-3-methyl-5-pentylbenzene (PubChem CID 134371144) has the molecular formula C30H33F and a molecular weight of 412.59 g/mol. Its IUPAC name is 2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-1-fluoro-3-methyl-5-pentylbenzene.

Molecular Properties

Compound Name2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-1-fluoro-3-methyl-5-pentylbenzene
PubChem CID134371144
Molecular FormulaC30H33F
Molecular Weight412.59 g/mol
Exact Mass412.26
IUPAC Name2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-1-fluoro-3-methyl-5-pentylbenzene
SMILESCCCCCc1cc(C)c(C#Cc2ccc(-c3ccc(CCCC)cc3)cc2)c(F)c1
InChIInChI=1S/C30H33F/c1-4-6-8-10-26-21-23(3)29(30(31)22-26)20-15-25-13-18-28(19-14-25)27-16-11-24(12-17-27)9-7-5-2/h11-14,16-19,21-22H,4-10H2,1-3H3
InChIKeyCCAMJWXVXFLHMC-UHFFFAOYSA-N
XLogP8.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.59
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-1-fluoro-3-methyl-5-pentylbenzene 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 2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-1-fluoro-3-methyl-5-pentylbenzene?
The IUPAC name of 2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-1-fluoro-3-methyl-5-pentylbenzene (CID 134371144) is 2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-1-fluoro-3-methyl-5-pentylbenzene.
What is the SMILES notation for 2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-1-fluoro-3-methyl-5-pentylbenzene?
The canonical SMILES for 2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-1-fluoro-3-methyl-5-pentylbenzene is CCCCCc1cc(C)c(C#Cc2ccc(-c3ccc(CCCC)cc3)cc2)c(F)c1.
What is the InChIKey of 2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-1-fluoro-3-methyl-5-pentylbenzene?
The InChIKey is CCAMJWXVXFLHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F/c1-4-6-8-10-26-21-23(3)29(30(31)22-26)20-15-25-13-18-28(19-14-25)27-16-11-24(12-17-27)9-7-5-2/h11-14,16-19,21-22H,4-10H2,1-3H3.
What are the key properties of 2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-1-fluoro-3-methyl-5-pentylbenzene?
2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-1-fluoro-3-methyl-5-pentylbenzene has a molecular weight of 412.59 g/mol, XLogP of 8.28, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-1-fluoro-3-methyl-5-pentylbenzene is sourced from PubChem (CID 134371144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).