1-(4-tert-butylnaphthalen-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzofuro[2,3-c]pyridine

C30H28F3NO — CID 154599473

IUPAC1-(4-tert-butylnaphthalen-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzofuro[2,3-c]pyridine
SMILESCC(C)(C)c1cc(-c2nccc3c2oc2cc(CC(C)(C)C(F)(F)F)ccc23)cc2ccccc12
InChIInChI=1S/C30H28F3NO/c1-28(2,3)24-16-20(15-19-8-6-7-9-21(19)24)26-27-23(12-13-34-26)22-11-10-18(14-25(22)35-27)17-29(4,5)30(31,32)33/h6-16H,17H2,1-5H3
InChIKeyYPWJGPZWTWXACW-UHFFFAOYSA-N
MW475.55 g/mol
LogP9.23
Rot. Bonds3

About 1-(4-tert-butylnaphthalen-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzofuro[2,3-c]pyridine

1-(4-tert-butylnaphthalen-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzofuro[2,3-c]pyridine (PubChem CID 154599473) has the molecular formula C30H28F3NO and a molecular weight of 475.55 g/mol. Its IUPAC name is 1-(4-tert-butylnaphthalen-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzofuro[2,3-c]pyridine.

Molecular Properties

Compound Name1-(4-tert-butylnaphthalen-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzofuro[2,3-c]pyridine
PubChem CID154599473
Molecular FormulaC30H28F3NO
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Name1-(4-tert-butylnaphthalen-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzofuro[2,3-c]pyridine
SMILESCC(C)(C)c1cc(-c2nccc3c2oc2cc(CC(C)(C)C(F)(F)F)ccc23)cc2ccccc12
InChIInChI=1S/C30H28F3NO/c1-28(2,3)24-16-20(15-19-8-6-7-9-21(19)24)26-27-23(12-13-34-26)22-11-10-18(14-25(22)35-27)17-29(4,5)30(31,32)33/h6-16H,17H2,1-5H3
InChIKeyYPWJGPZWTWXACW-UHFFFAOYSA-N
XLogP9.23
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylnaphthalen-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzofuro[2,3-c]pyridine?
The IUPAC name of 1-(4-tert-butylnaphthalen-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzofuro[2,3-c]pyridine (CID 154599473) is 1-(4-tert-butylnaphthalen-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzofuro[2,3-c]pyridine.
What is the SMILES notation for 1-(4-tert-butylnaphthalen-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzofuro[2,3-c]pyridine?
The canonical SMILES for 1-(4-tert-butylnaphthalen-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzofuro[2,3-c]pyridine is CC(C)(C)c1cc(-c2nccc3c2oc2cc(CC(C)(C)C(F)(F)F)ccc23)cc2ccccc12.
What is the InChIKey of 1-(4-tert-butylnaphthalen-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzofuro[2,3-c]pyridine?
The InChIKey is YPWJGPZWTWXACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3NO/c1-28(2,3)24-16-20(15-19-8-6-7-9-21(19)24)26-27-23(12-13-34-26)22-11-10-18(14-25(22)35-27)17-29(4,5)30(31,32)33/h6-16H,17H2,1-5H3.
What are the key properties of 1-(4-tert-butylnaphthalen-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzofuro[2,3-c]pyridine?
1-(4-tert-butylnaphthalen-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzofuro[2,3-c]pyridine has a molecular weight of 475.55 g/mol, XLogP of 9.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylnaphthalen-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzofuro[2,3-c]pyridine is sourced from PubChem (CID 154599473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).