2-tert-butyl-6-methyl-4-[(E)-2-pyridin-3-ylethenyl]phenol

C18H21NO — CID 14416583

IUPAC2-tert-butyl-6-methyl-4-[(E)-2-pyridin-3-ylethenyl]phenol
SMILESCc1cc(/C=C/c2cccnc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H21NO/c1-13-10-15(8-7-14-6-5-9-19-12-14)11-16(17(13)20)18(2,3)4/h5-12,20H,1-4H3/b8-7+
InChIKeyXYKMLQRBHSYCTQ-BQYQJAHWSA-N
MW267.37 g/mol
LogP4.56
Rot. Bonds2

About 2-tert-butyl-6-methyl-4-[(E)-2-pyridin-3-ylethenyl]phenol

2-tert-butyl-6-methyl-4-[(E)-2-pyridin-3-ylethenyl]phenol (PubChem CID 14416583) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is 2-tert-butyl-6-methyl-4-[(E)-2-pyridin-3-ylethenyl]phenol.

Molecular Properties

Compound Name2-tert-butyl-6-methyl-4-[(E)-2-pyridin-3-ylethenyl]phenol
PubChem CID14416583
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name2-tert-butyl-6-methyl-4-[(E)-2-pyridin-3-ylethenyl]phenol
SMILESCc1cc(/C=C/c2cccnc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H21NO/c1-13-10-15(8-7-14-6-5-9-19-12-14)11-16(17(13)20)18(2,3)4/h5-12,20H,1-4H3/b8-7+
InChIKeyXYKMLQRBHSYCTQ-BQYQJAHWSA-N
XLogP4.56
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-methyl-4-[(E)-2-pyridin-3-ylethenyl]phenol?
The IUPAC name of 2-tert-butyl-6-methyl-4-[(E)-2-pyridin-3-ylethenyl]phenol (CID 14416583) is 2-tert-butyl-6-methyl-4-[(E)-2-pyridin-3-ylethenyl]phenol.
What is the SMILES notation for 2-tert-butyl-6-methyl-4-[(E)-2-pyridin-3-ylethenyl]phenol?
The canonical SMILES for 2-tert-butyl-6-methyl-4-[(E)-2-pyridin-3-ylethenyl]phenol is Cc1cc(/C=C/c2cccnc2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-tert-butyl-6-methyl-4-[(E)-2-pyridin-3-ylethenyl]phenol?
The InChIKey is XYKMLQRBHSYCTQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H21NO/c1-13-10-15(8-7-14-6-5-9-19-12-14)11-16(17(13)20)18(2,3)4/h5-12,20H,1-4H3/b8-7+.
What are the key properties of 2-tert-butyl-6-methyl-4-[(E)-2-pyridin-3-ylethenyl]phenol?
2-tert-butyl-6-methyl-4-[(E)-2-pyridin-3-ylethenyl]phenol has a molecular weight of 267.37 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-methyl-4-[(E)-2-pyridin-3-ylethenyl]phenol is sourced from PubChem (CID 14416583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).