1,2,3-trimethyl-5-[2-[4-(2-methylcyclopropyl)phenyl]ethynyl]benzene

C21H22 — CID 21359657

IUPAC1,2,3-trimethyl-5-[2-[4-(2-methylcyclopropyl)phenyl]ethynyl]benzene
SMILESCc1cc(C#Cc2ccc(C3CC3C)cc2)cc(C)c1C
InChIInChI=1S/C21H22/c1-14-11-19(12-15(2)17(14)4)6-5-18-7-9-20(10-8-18)21-13-16(21)3/h7-12,16,21H,13H2,1-4H3
InChIKeyNPTGOTYYQVRXFL-UHFFFAOYSA-N
MW274.41 g/mol
LogP5.14
Rot. Bonds1

About 1,2,3-trimethyl-5-[2-[4-(2-methylcyclopropyl)phenyl]ethynyl]benzene

1,2,3-trimethyl-5-[2-[4-(2-methylcyclopropyl)phenyl]ethynyl]benzene (PubChem CID 21359657) has the molecular formula C21H22 and a molecular weight of 274.41 g/mol. Its IUPAC name is 1,2,3-trimethyl-5-[2-[4-(2-methylcyclopropyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1,2,3-trimethyl-5-[2-[4-(2-methylcyclopropyl)phenyl]ethynyl]benzene
PubChem CID21359657
Molecular FormulaC21H22
Molecular Weight274.41 g/mol
Exact Mass274.17
IUPAC Name1,2,3-trimethyl-5-[2-[4-(2-methylcyclopropyl)phenyl]ethynyl]benzene
SMILESCc1cc(C#Cc2ccc(C3CC3C)cc2)cc(C)c1C
InChIInChI=1S/C21H22/c1-14-11-19(12-15(2)17(14)4)6-5-18-7-9-20(10-8-18)21-13-16(21)3/h7-12,16,21H,13H2,1-4H3
InChIKeyNPTGOTYYQVRXFL-UHFFFAOYSA-N
XLogP5.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.41
LogP ≤ 55.14
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 1,2,3-trimethyl-5-[2-[4-(2-methylcyclopropyl)phenyl]ethynyl]benzene?
The IUPAC name of 1,2,3-trimethyl-5-[2-[4-(2-methylcyclopropyl)phenyl]ethynyl]benzene (CID 21359657) is 1,2,3-trimethyl-5-[2-[4-(2-methylcyclopropyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 1,2,3-trimethyl-5-[2-[4-(2-methylcyclopropyl)phenyl]ethynyl]benzene?
The canonical SMILES for 1,2,3-trimethyl-5-[2-[4-(2-methylcyclopropyl)phenyl]ethynyl]benzene is Cc1cc(C#Cc2ccc(C3CC3C)cc2)cc(C)c1C.
What is the InChIKey of 1,2,3-trimethyl-5-[2-[4-(2-methylcyclopropyl)phenyl]ethynyl]benzene?
The InChIKey is NPTGOTYYQVRXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22/c1-14-11-19(12-15(2)17(14)4)6-5-18-7-9-20(10-8-18)21-13-16(21)3/h7-12,16,21H,13H2,1-4H3.
What are the key properties of 1,2,3-trimethyl-5-[2-[4-(2-methylcyclopropyl)phenyl]ethynyl]benzene?
1,2,3-trimethyl-5-[2-[4-(2-methylcyclopropyl)phenyl]ethynyl]benzene has a molecular weight of 274.41 g/mol, XLogP of 5.14, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethyl-5-[2-[4-(2-methylcyclopropyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 21359657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).