2-methoxy-1,1,3,3-tetramethyl-5-(2-naphthalen-1-ylethynyl)isoindole

C25H25NO — CID 102478703

IUPAC2-methoxy-1,1,3,3-tetramethyl-5-(2-naphthalen-1-ylethynyl)isoindole
SMILESCON1C(C)(C)c2ccc(C#Cc3cccc4ccccc34)cc2C1(C)C
InChIInChI=1S/C25H25NO/c1-24(2)22-16-14-18(17-23(22)25(3,4)26(24)27-5)13-15-20-11-8-10-19-9-6-7-12-21(19)20/h6-12,14,16-17H,1-5H3
InChIKeyKOMXJFWGVBCVMF-UHFFFAOYSA-N
MW355.48 g/mol
LogP5.59
Rot. Bonds1

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

2-methoxy-1,1,3,3-tetramethyl-5-(2-naphthalen-1-ylethynyl)isoindole (PubChem CID 102478703) has the molecular formula C25H25NO and a molecular weight of 355.48 g/mol. Its IUPAC name is 2-methoxy-1,1,3,3-tetramethyl-5-(2-naphthalen-1-ylethynyl)isoindole.

Molecular Properties

Compound Name2-methoxy-1,1,3,3-tetramethyl-5-(2-naphthalen-1-ylethynyl)isoindole
PubChem CID102478703
Molecular FormulaC25H25NO
Molecular Weight355.48 g/mol
Exact Mass355.19
IUPAC Name2-methoxy-1,1,3,3-tetramethyl-5-(2-naphthalen-1-ylethynyl)isoindole
SMILESCON1C(C)(C)c2ccc(C#Cc3cccc4ccccc34)cc2C1(C)C
InChIInChI=1S/C25H25NO/c1-24(2)22-16-14-18(17-23(22)25(3,4)26(24)27-5)13-15-20-11-8-10-19-9-6-7-12-21(19)20/h6-12,14,16-17H,1-5H3
InChIKeyKOMXJFWGVBCVMF-UHFFFAOYSA-N
XLogP5.59
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.48
LogP ≤ 55.59
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-phenylethynyl)isoindole
CID 102478702
1-[2-(3-fluorophenyl)ethynyl]naphthalene
CID 171990074
2-hydroxy-5-[10-(2-methoxy-1,1,3,3-tetramethylisoindol-5-yl)anthracen-9-yl]-1,1,3,3-tetramethylisoindole
CID 89323588
2,3,6,7-tetrakis(2-naphthalen-1-ylethynyl)naphthalene
CID 177465758
6,6,9,18,18-pentamethyl-3-(2-naphthalen-1-ylethynyl)pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene
CID 123850710
1-[2-(4-methoxyphenyl)ethynyl]anthracene
CID 12635754
N,N-diethyl-4-(2-naphthalen-1-ylethynyl)aniline
CID 118606008
12,12,22,22-tetramethyl-19-[2-[4-(4-methylnaphthalen-1-yl)naphthalen-1-yl]ethynyl]hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene
CID 123564462
5,11,13,15-tetrakis(2-naphthalen-1-ylethynyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene
CID 122373167
9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene
CID 131997735
3-(2-naphthalen-1-ylethynyl)pyridine
CID 18947806
3-(2-naphthalen-1-ylethynyl)benzene-1,2-diol
CID 67420821

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1,1,3,3-tetramethyl-5-(2-naphthalen-1-ylethynyl)isoindole?
The IUPAC name of 2-methoxy-1,1,3,3-tetramethyl-5-(2-naphthalen-1-ylethynyl)isoindole (CID 102478703) is 2-methoxy-1,1,3,3-tetramethyl-5-(2-naphthalen-1-ylethynyl)isoindole.
What is the SMILES notation for 2-methoxy-1,1,3,3-tetramethyl-5-(2-naphthalen-1-ylethynyl)isoindole?
The canonical SMILES for 2-methoxy-1,1,3,3-tetramethyl-5-(2-naphthalen-1-ylethynyl)isoindole is CON1C(C)(C)c2ccc(C#Cc3cccc4ccccc34)cc2C1(C)C.
What is the InChIKey of 2-methoxy-1,1,3,3-tetramethyl-5-(2-naphthalen-1-ylethynyl)isoindole?
The InChIKey is KOMXJFWGVBCVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO/c1-24(2)22-16-14-18(17-23(22)25(3,4)26(24)27-5)13-15-20-11-8-10-19-9-6-7-12-21(19)20/h6-12,14,16-17H,1-5H3.
What are the key properties of 2-methoxy-1,1,3,3-tetramethyl-5-(2-naphthalen-1-ylethynyl)isoindole?
2-methoxy-1,1,3,3-tetramethyl-5-(2-naphthalen-1-ylethynyl)isoindole has a molecular weight of 355.48 g/mol, XLogP of 5.59, 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-naphthalen-1-ylethynyl)isoindole is sourced from PubChem (CID 102478703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).