2,6-ditert-butyl-4-[(E)-2-pyridin-3-ylethenyl]phenol

C21H27NO — CID 6439912

IUPAC2,6-ditert-butyl-4-[(E)-2-pyridin-3-ylethenyl]phenol
SMILESCC(C)(C)c1cc(/C=C/c2cccnc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H27NO/c1-20(2,3)17-12-16(10-9-15-8-7-11-22-14-15)13-18(19(17)23)21(4,5)6/h7-14,23H,1-6H3/b10-9+
InChIKeyLMLDPXXCYIXDSG-MDZDMXLPSA-N
MW309.45 g/mol
LogP5.55
Rot. Bonds2

About 2,6-ditert-butyl-4-[(E)-2-pyridin-3-ylethenyl]phenol

2,6-ditert-butyl-4-[(E)-2-pyridin-3-ylethenyl]phenol (PubChem CID 6439912) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(E)-2-pyridin-3-ylethenyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(E)-2-pyridin-3-ylethenyl]phenol
PubChem CID6439912
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name2,6-ditert-butyl-4-[(E)-2-pyridin-3-ylethenyl]phenol
SMILESCC(C)(C)c1cc(/C=C/c2cccnc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H27NO/c1-20(2,3)17-12-16(10-9-15-8-7-11-22-14-15)13-18(19(17)23)21(4,5)6/h7-14,23H,1-6H3/b10-9+
InChIKeyLMLDPXXCYIXDSG-MDZDMXLPSA-N
XLogP5.55
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.45
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(E)-2-pyridin-3-ylethenyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(E)-2-pyridin-3-ylethenyl]phenol (CID 6439912) is 2,6-ditert-butyl-4-[(E)-2-pyridin-3-ylethenyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(E)-2-pyridin-3-ylethenyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(E)-2-pyridin-3-ylethenyl]phenol is CC(C)(C)c1cc(/C=C/c2cccnc2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[(E)-2-pyridin-3-ylethenyl]phenol?
The InChIKey is LMLDPXXCYIXDSG-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H27NO/c1-20(2,3)17-12-16(10-9-15-8-7-11-22-14-15)13-18(19(17)23)21(4,5)6/h7-14,23H,1-6H3/b10-9+.
What are the key properties of 2,6-ditert-butyl-4-[(E)-2-pyridin-3-ylethenyl]phenol?
2,6-ditert-butyl-4-[(E)-2-pyridin-3-ylethenyl]phenol has a molecular weight of 309.45 g/mol, XLogP of 5.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(E)-2-pyridin-3-ylethenyl]phenol is sourced from PubChem (CID 6439912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).