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'}

Analyze 1,2,3-trimethyl-5-[2-[4-(2-methylcyclopropyl)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

2,6-Diisopropylnaphthalene
CID 32241
Retene
CID 10222
2-Isopropylnaphthalene
CID 16238
Benzene, 1,2-dimethyl-4-(1-phenylethyl)-
CID 22570
3,4-Dihydrocadalene
CID 528708
4-Ethynyl-1,1'-biphenyl
CID 34464
2-Ethynylnaphthalene
CID 115017
1,1-Bis(3,4-dimethylphenyl)ethane
CID 74448
1,5-Diisopropylnaphthalene
CID 117971
2-Prop-1-enyl-p-cymene
CID 84398
Isorenieratene
CID 9984420
phi,psi-Carotene
CID 10098570

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).