2-[[4-methyl-3-(2-phenyl-2-bicyclo[2.2.1]heptanyl)phenoxy]methyl]quinoline

C30H29NO — CID 70950439

IUPAC2-[[4-methyl-3-(2-phenyl-2-bicyclo[2.2.1]heptanyl)phenoxy]methyl]quinoline
SMILESCc1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)CC2CCC1C2
InChIInChI=1S/C30H29NO/c1-21-11-16-27(32-20-26-15-13-23-7-5-6-10-29(23)31-26)18-28(21)30(24-8-3-2-4-9-24)19-22-12-14-25(30)17-22/h2-11,13,15-16,18,22,25H,12,14,17,19-20H2,1H3
InChIKeyJAKUOYHJZPEFPK-UHFFFAOYSA-N
MW419.57 g/mol
LogP7.23
Rot. Bonds5

About 2-[[4-methyl-3-(2-phenyl-2-bicyclo[2.2.1]heptanyl)phenoxy]methyl]quinoline

2-[[4-methyl-3-(2-phenyl-2-bicyclo[2.2.1]heptanyl)phenoxy]methyl]quinoline (PubChem CID 70950439) has the molecular formula C30H29NO and a molecular weight of 419.57 g/mol. Its IUPAC name is 2-[[4-methyl-3-(2-phenyl-2-bicyclo[2.2.1]heptanyl)phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[4-methyl-3-(2-phenyl-2-bicyclo[2.2.1]heptanyl)phenoxy]methyl]quinoline
PubChem CID70950439
Molecular FormulaC30H29NO
Molecular Weight419.57 g/mol
Exact Mass419.22
IUPAC Name2-[[4-methyl-3-(2-phenyl-2-bicyclo[2.2.1]heptanyl)phenoxy]methyl]quinoline
SMILESCc1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)CC2CCC1C2
InChIInChI=1S/C30H29NO/c1-21-11-16-27(32-20-26-15-13-23-7-5-6-10-29(23)31-26)18-28(21)30(24-8-3-2-4-9-24)19-22-12-14-25(30)17-22/h2-11,13,15-16,18,22,25H,12,14,17,19-20H2,1H3
InChIKeyJAKUOYHJZPEFPK-UHFFFAOYSA-N
XLogP7.23
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-3-(2-phenyl-2-bicyclo[2.2.1]heptanyl)phenoxy]methyl]quinoline?
The IUPAC name of 2-[[4-methyl-3-(2-phenyl-2-bicyclo[2.2.1]heptanyl)phenoxy]methyl]quinoline (CID 70950439) is 2-[[4-methyl-3-(2-phenyl-2-bicyclo[2.2.1]heptanyl)phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[4-methyl-3-(2-phenyl-2-bicyclo[2.2.1]heptanyl)phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[4-methyl-3-(2-phenyl-2-bicyclo[2.2.1]heptanyl)phenoxy]methyl]quinoline is Cc1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)CC2CCC1C2.
What is the InChIKey of 2-[[4-methyl-3-(2-phenyl-2-bicyclo[2.2.1]heptanyl)phenoxy]methyl]quinoline?
The InChIKey is JAKUOYHJZPEFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO/c1-21-11-16-27(32-20-26-15-13-23-7-5-6-10-29(23)31-26)18-28(21)30(24-8-3-2-4-9-24)19-22-12-14-25(30)17-22/h2-11,13,15-16,18,22,25H,12,14,17,19-20H2,1H3.
What are the key properties of 2-[[4-methyl-3-(2-phenyl-2-bicyclo[2.2.1]heptanyl)phenoxy]methyl]quinoline?
2-[[4-methyl-3-(2-phenyl-2-bicyclo[2.2.1]heptanyl)phenoxy]methyl]quinoline has a molecular weight of 419.57 g/mol, XLogP of 7.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-3-(2-phenyl-2-bicyclo[2.2.1]heptanyl)phenoxy]methyl]quinoline is sourced from PubChem (CID 70950439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).