2,6-ditert-butyl-4-[(E)-2-(4-methoxyphenyl)ethenyl]pyrylium

C22H29O2+ — CID 6261641

IUPAC2,6-ditert-butyl-4-[(E)-2-(4-methoxyphenyl)ethenyl]pyrylium
SMILESCOc1ccc(/C=C/c2cc(C(C)(C)C)[o+]c(C(C)(C)C)c2)cc1
InChIInChI=1S/C22H29O2/c1-21(2,3)19-14-17(15-20(24-19)22(4,5)6)9-8-16-10-12-18(23-7)13-11-16/h8-15H,1-7H3/q+1/b9-8+
InChIKeyHFWNTQUOLSTUIF-CMDGGOBGSA-N
MW325.47 g/mol
LogP6.33
Rot. Bonds3

About 2,6-ditert-butyl-4-[(E)-2-(4-methoxyphenyl)ethenyl]pyrylium

2,6-ditert-butyl-4-[(E)-2-(4-methoxyphenyl)ethenyl]pyrylium (PubChem CID 6261641) has the molecular formula C22H29O2+ and a molecular weight of 325.47 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(E)-2-(4-methoxyphenyl)ethenyl]pyrylium.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(E)-2-(4-methoxyphenyl)ethenyl]pyrylium
PubChem CID6261641
Molecular FormulaC22H29O2+
Molecular Weight325.47 g/mol
Exact Mass325.22
IUPAC Name2,6-ditert-butyl-4-[(E)-2-(4-methoxyphenyl)ethenyl]pyrylium
SMILESCOc1ccc(/C=C/c2cc(C(C)(C)C)[o+]c(C(C)(C)C)c2)cc1
InChIInChI=1S/C22H29O2/c1-21(2,3)19-14-17(15-20(24-19)22(4,5)6)9-8-16-10-12-18(23-7)13-11-16/h8-15H,1-7H3/q+1/b9-8+
InChIKeyHFWNTQUOLSTUIF-CMDGGOBGSA-N
XLogP6.33
TPSA20.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.47
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

2,6-ditert-butyl-4-[2-(4-methylphenyl)ethenyl]pyrylium
CID 53422956
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
1,3-dimethoxy-5-[2-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene
CID 57369399
1-[(E)-2-(4-tert-butylphenyl)ethenyl]-3,5-dimethoxybenzene
CID 102263178
methane;3-methoxy-5-[(Z)-2-(4-methoxyphenyl)ethenyl]phenol;3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenol
CID 159204290
1-methoxy-4-[2-[4-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]benzene
CID 54482883
4-[(E)-2-(4-methoxyphenyl)ethenyl]-2,6-dimethylpyridine
CID 102336030
4-[(E)-2-[3-[(E)-2-[3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]-5-[(E)-2-(4-formylphenyl)ethenyl]phenyl]ethenyl]benzaldehyde
CID 102018921
1-(3,3-dimethylbut-1-enyl)-4-methoxybenzene
CID 58550641
1-[(E)-3,3-dimethylbut-1-enyl]-4-methoxybenzene
CID 10012750
1,4-diiodo-2,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]benzene
CID 101211712
4-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,2-dimethylbenzene
CID 10999067

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(E)-2-(4-methoxyphenyl)ethenyl]pyrylium?
The IUPAC name of 2,6-ditert-butyl-4-[(E)-2-(4-methoxyphenyl)ethenyl]pyrylium (CID 6261641) is 2,6-ditert-butyl-4-[(E)-2-(4-methoxyphenyl)ethenyl]pyrylium.
What is the SMILES notation for 2,6-ditert-butyl-4-[(E)-2-(4-methoxyphenyl)ethenyl]pyrylium?
The canonical SMILES for 2,6-ditert-butyl-4-[(E)-2-(4-methoxyphenyl)ethenyl]pyrylium is COc1ccc(/C=C/c2cc(C(C)(C)C)[o+]c(C(C)(C)C)c2)cc1.
What is the InChIKey of 2,6-ditert-butyl-4-[(E)-2-(4-methoxyphenyl)ethenyl]pyrylium?
The InChIKey is HFWNTQUOLSTUIF-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H29O2/c1-21(2,3)19-14-17(15-20(24-19)22(4,5)6)9-8-16-10-12-18(23-7)13-11-16/h8-15H,1-7H3/q+1/b9-8+.
What are the key properties of 2,6-ditert-butyl-4-[(E)-2-(4-methoxyphenyl)ethenyl]pyrylium?
2,6-ditert-butyl-4-[(E)-2-(4-methoxyphenyl)ethenyl]pyrylium has a molecular weight of 325.47 g/mol, XLogP of 6.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(E)-2-(4-methoxyphenyl)ethenyl]pyrylium is sourced from PubChem (CID 6261641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).