1,2-dimethyl-4-[2-[4-(2-methylcyclopropyl)phenyl]ethynyl]benzene

C20H20 — CID 21359701

IUPAC1,2-dimethyl-4-[2-[4-(2-methylcyclopropyl)phenyl]ethynyl]benzene
SMILESCc1ccc(C#Cc2ccc(C3CC3C)cc2)cc1C
InChIInChI=1S/C20H20/c1-14-4-5-18(12-15(14)2)7-6-17-8-10-19(11-9-17)20-13-16(20)3/h4-5,8-12,16,20H,13H2,1-3H3
InChIKeyRDIREZFVJJSUSR-UHFFFAOYSA-N
MW260.38 g/mol
LogP4.83
Rot. Bonds1

About 1,2-dimethyl-4-[2-[4-(2-methylcyclopropyl)phenyl]ethynyl]benzene

1,2-dimethyl-4-[2-[4-(2-methylcyclopropyl)phenyl]ethynyl]benzene (PubChem CID 21359701) has the molecular formula C20H20 and a molecular weight of 260.38 g/mol. Its IUPAC name is 1,2-dimethyl-4-[2-[4-(2-methylcyclopropyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1,2-dimethyl-4-[2-[4-(2-methylcyclopropyl)phenyl]ethynyl]benzene
PubChem CID21359701
Molecular FormulaC20H20
Molecular Weight260.38 g/mol
Exact Mass260.16
IUPAC Name1,2-dimethyl-4-[2-[4-(2-methylcyclopropyl)phenyl]ethynyl]benzene
SMILESCc1ccc(C#Cc2ccc(C3CC3C)cc2)cc1C
InChIInChI=1S/C20H20/c1-14-4-5-18(12-15(14)2)7-6-17-8-10-19(11-9-17)20-13-16(20)3/h4-5,8-12,16,20H,13H2,1-3H3
InChIKeyRDIREZFVJJSUSR-UHFFFAOYSA-N
XLogP4.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-[2-[4-(2-methylcyclopropyl)phenyl]ethynyl]benzene?
The IUPAC name of 1,2-dimethyl-4-[2-[4-(2-methylcyclopropyl)phenyl]ethynyl]benzene (CID 21359701) is 1,2-dimethyl-4-[2-[4-(2-methylcyclopropyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 1,2-dimethyl-4-[2-[4-(2-methylcyclopropyl)phenyl]ethynyl]benzene?
The canonical SMILES for 1,2-dimethyl-4-[2-[4-(2-methylcyclopropyl)phenyl]ethynyl]benzene is Cc1ccc(C#Cc2ccc(C3CC3C)cc2)cc1C.
What is the InChIKey of 1,2-dimethyl-4-[2-[4-(2-methylcyclopropyl)phenyl]ethynyl]benzene?
The InChIKey is RDIREZFVJJSUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20/c1-14-4-5-18(12-15(14)2)7-6-17-8-10-19(11-9-17)20-13-16(20)3/h4-5,8-12,16,20H,13H2,1-3H3.
What are the key properties of 1,2-dimethyl-4-[2-[4-(2-methylcyclopropyl)phenyl]ethynyl]benzene?
1,2-dimethyl-4-[2-[4-(2-methylcyclopropyl)phenyl]ethynyl]benzene has a molecular weight of 260.38 g/mol, XLogP of 4.83, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-[2-[4-(2-methylcyclopropyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 21359701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).