2-methoxy-1,1,3,3-tetramethyl-5-(2-phenylethynyl)isoindole

C21H23NO — CID 102478702

IUPAC2-methoxy-1,1,3,3-tetramethyl-5-(2-phenylethynyl)isoindole
SMILESCON1C(C)(C)c2ccc(C#Cc3ccccc3)cc2C1(C)C
InChIInChI=1S/C21H23NO/c1-20(2)18-14-13-17(12-11-16-9-7-6-8-10-16)15-19(18)21(3,4)22(20)23-5/h6-10,13-15H,1-5H3
InChIKeyAEGLMNWFYPEPTC-UHFFFAOYSA-N
MW305.42 g/mol
LogP4.43
Rot. Bonds1

About 2-methoxy-1,1,3,3-tetramethyl-5-(2-phenylethynyl)isoindole

2-methoxy-1,1,3,3-tetramethyl-5-(2-phenylethynyl)isoindole (PubChem CID 102478702) has the molecular formula C21H23NO and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-methoxy-1,1,3,3-tetramethyl-5-(2-phenylethynyl)isoindole.

Molecular Properties

Compound Name2-methoxy-1,1,3,3-tetramethyl-5-(2-phenylethynyl)isoindole
PubChem CID102478702
Molecular FormulaC21H23NO
Molecular Weight305.42 g/mol
Exact Mass305.18
IUPAC Name2-methoxy-1,1,3,3-tetramethyl-5-(2-phenylethynyl)isoindole
SMILESCON1C(C)(C)c2ccc(C#Cc3ccccc3)cc2C1(C)C
InChIInChI=1S/C21H23NO/c1-20(2)18-14-13-17(12-11-16-9-7-6-8-10-16)15-19(18)21(3,4)22(20)23-5/h6-10,13-15H,1-5H3
InChIKeyAEGLMNWFYPEPTC-UHFFFAOYSA-N
XLogP4.43
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-1,1,3,3-tetramethyl-5-(2-naphthalen-1-ylethynyl)isoindole
CID 102478703
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013
2-methoxy-1,1,3,3-tetramethylisoindole-5-carboxylic acid
CID 118941604
3-iodo-7,7,8,8-tetramethoxy-4-(2-phenylethynyl)bicyclo[4.2.0]octa-1(6),2,4-triene
CID 177434144
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
1-cyclopropyl-4,4-dimethyl-6-(2-phenylethynyl)-2,3-dihydroquinoline
CID 91312759
1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 170459723
2-phenylethynylbenzene;dihydrochloride
CID 174927104
2-phenylethynylbenzene;hydrofluoride
CID 158259923
1,2,3-trimethoxy-4-(2-phenylethynyl)benzene
CID 101461582
prop-1-ynylbenzene
CID 142310164
1,4-bis[4-(2-phenylethynyl)phenyl]benzene
CID 3111099

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1,1,3,3-tetramethyl-5-(2-phenylethynyl)isoindole?
The IUPAC name of 2-methoxy-1,1,3,3-tetramethyl-5-(2-phenylethynyl)isoindole (CID 102478702) is 2-methoxy-1,1,3,3-tetramethyl-5-(2-phenylethynyl)isoindole.
What is the SMILES notation for 2-methoxy-1,1,3,3-tetramethyl-5-(2-phenylethynyl)isoindole?
The canonical SMILES for 2-methoxy-1,1,3,3-tetramethyl-5-(2-phenylethynyl)isoindole is CON1C(C)(C)c2ccc(C#Cc3ccccc3)cc2C1(C)C.
What is the InChIKey of 2-methoxy-1,1,3,3-tetramethyl-5-(2-phenylethynyl)isoindole?
The InChIKey is AEGLMNWFYPEPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO/c1-20(2)18-14-13-17(12-11-16-9-7-6-8-10-16)15-19(18)21(3,4)22(20)23-5/h6-10,13-15H,1-5H3.
What are the key properties of 2-methoxy-1,1,3,3-tetramethyl-5-(2-phenylethynyl)isoindole?
2-methoxy-1,1,3,3-tetramethyl-5-(2-phenylethynyl)isoindole has a molecular weight of 305.42 g/mol, XLogP of 4.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1,1,3,3-tetramethyl-5-(2-phenylethynyl)isoindole is sourced from PubChem (CID 102478702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).