4-(3-deuteriopentan-3-yl)-3,6-dimethyl-2-(2,4,6-trimethylphenoxy)pyridine

C21H29NO — CID 56980443

IUPAC4-(3-deuteriopentan-3-yl)-3,6-dimethyl-2-(2,4,6-trimethylphenoxy)pyridine
SMILES[2H]C(CC)(CC)c1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C
InChIInChI=1S/C21H29NO/c1-8-18(9-2)19-12-16(6)22-21(17(19)7)23-20-14(4)10-13(3)11-15(20)5/h10-12,18H,8-9H2,1-7H3/i18D
InChIKeyMIPIPKLXRSNPJW-VAAKKRCDSA-N
MW312.48 g/mol
LogP6.32
Rot. Bonds5

About 4-(3-deuteriopentan-3-yl)-3,6-dimethyl-2-(2,4,6-trimethylphenoxy)pyridine

4-(3-deuteriopentan-3-yl)-3,6-dimethyl-2-(2,4,6-trimethylphenoxy)pyridine (PubChem CID 56980443) has the molecular formula C21H29NO and a molecular weight of 312.48 g/mol. Its IUPAC name is 4-(3-deuteriopentan-3-yl)-3,6-dimethyl-2-(2,4,6-trimethylphenoxy)pyridine.

Molecular Properties

Compound Name4-(3-deuteriopentan-3-yl)-3,6-dimethyl-2-(2,4,6-trimethylphenoxy)pyridine
PubChem CID56980443
Molecular FormulaC21H29NO
Molecular Weight312.48 g/mol
Exact Mass312.23
IUPAC Name4-(3-deuteriopentan-3-yl)-3,6-dimethyl-2-(2,4,6-trimethylphenoxy)pyridine
SMILES[2H]C(CC)(CC)c1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C
InChIInChI=1S/C21H29NO/c1-8-18(9-2)19-12-16(6)22-21(17(19)7)23-20-14(4)10-13(3)11-15(20)5/h10-12,18H,8-9H2,1-7H3/i18D
InChIKeyMIPIPKLXRSNPJW-VAAKKRCDSA-N
XLogP6.32
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.48
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-deuteriopentan-3-yl)-3,6-dimethyl-2-(2,4,6-trimethylphenoxy)pyridine?
The IUPAC name of 4-(3-deuteriopentan-3-yl)-3,6-dimethyl-2-(2,4,6-trimethylphenoxy)pyridine (CID 56980443) is 4-(3-deuteriopentan-3-yl)-3,6-dimethyl-2-(2,4,6-trimethylphenoxy)pyridine.
What is the SMILES notation for 4-(3-deuteriopentan-3-yl)-3,6-dimethyl-2-(2,4,6-trimethylphenoxy)pyridine?
The canonical SMILES for 4-(3-deuteriopentan-3-yl)-3,6-dimethyl-2-(2,4,6-trimethylphenoxy)pyridine is [2H]C(CC)(CC)c1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C.
What is the InChIKey of 4-(3-deuteriopentan-3-yl)-3,6-dimethyl-2-(2,4,6-trimethylphenoxy)pyridine?
The InChIKey is MIPIPKLXRSNPJW-VAAKKRCDSA-N. The full InChI is InChI=1S/C21H29NO/c1-8-18(9-2)19-12-16(6)22-21(17(19)7)23-20-14(4)10-13(3)11-15(20)5/h10-12,18H,8-9H2,1-7H3/i18D.
What are the key properties of 4-(3-deuteriopentan-3-yl)-3,6-dimethyl-2-(2,4,6-trimethylphenoxy)pyridine?
4-(3-deuteriopentan-3-yl)-3,6-dimethyl-2-(2,4,6-trimethylphenoxy)pyridine has a molecular weight of 312.48 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-deuteriopentan-3-yl)-3,6-dimethyl-2-(2,4,6-trimethylphenoxy)pyridine is sourced from PubChem (CID 56980443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).