2-[(4-chlorophenyl)methyl]-4,6-dimethylpyrylium perchlorate

C14H14Cl2O5 — CID 13378949

IUPAC2-[(4-chlorophenyl)methyl]-4,6-dimethylpyrylium perchlorate
SMILESCc1cc(C)[o+]c(Cc2ccc(Cl)cc2)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C14H14ClO.ClHO4/c1-10-7-11(2)16-14(8-10)9-12-3-5-13(15)6-4-12;2-1(3,4)5/h3-8H,9H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyXXQDHEKBTGAETA-UHFFFAOYSA-M
MW333.17 g/mol
LogP-0.33
Rot. Bonds2

About 2-[(4-chlorophenyl)methyl]-4,6-dimethylpyrylium perchlorate

2-[(4-chlorophenyl)methyl]-4,6-dimethylpyrylium perchlorate (PubChem CID 13378949) has the molecular formula C14H14Cl2O5 and a molecular weight of 333.17 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-4,6-dimethylpyrylium perchlorate.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-4,6-dimethylpyrylium perchlorate
PubChem CID13378949
Molecular FormulaC14H14Cl2O5
Molecular Weight333.17 g/mol
Exact Mass332.02
IUPAC Name2-[(4-chlorophenyl)methyl]-4,6-dimethylpyrylium perchlorate
SMILESCc1cc(C)[o+]c(Cc2ccc(Cl)cc2)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C14H14ClO.ClHO4/c1-10-7-11(2)16-14(8-10)9-12-3-5-13(15)6-4-12;2-1(3,4)5/h3-8H,9H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyXXQDHEKBTGAETA-UHFFFAOYSA-M
XLogP-0.33
TPSA103.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenyl)methyl]-1,3,5-trimethylbenzene
CID 24763942
2-ethyl-4,6-dimethylpyrylium hexafluorophosphate
CID 134910969
[4-[(4-chlorophenyl)methyl]phenyl]methanol
CID 22408254
1-[(4-chlorophenyl)methyl]-2-[2-[(4-chlorophenyl)methyl]-4,6-dimethylphenyl]sulfonyl-3,5-dimethylbenzene
CID 70261696
4-chloro-6-[(4-chlorophenyl)methyl]-2-methylpyrimidine
CID 121205787
2-[2-[(4-chlorophenyl)methyl]phenyl]-1,4-dimethylbenzene
CID 174900515
1-(3-chloro-5-methylphenyl)-2-(4-chlorophenyl)ethanone
CID 81323958
carbanide;ethane;2,4,6-trimethylpyrylium
CID 159811376
4,6-dichloro-2-[(4-chlorophenyl)methyl]-5-methylpyrimidine
CID 63612652
1-chloro-4-[(3-ethylphenyl)methyl]benzene
CID 142052916
(4-chlorophenyl)methanol;4-methylphenol
CID 158049041
2-(4-chlorophenyl)-N-[(3,5-dimethylphenyl)methyl]ethanamine
CID 60687979

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-4,6-dimethylpyrylium perchlorate?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-4,6-dimethylpyrylium perchlorate (CID 13378949) is 2-[(4-chlorophenyl)methyl]-4,6-dimethylpyrylium perchlorate.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-4,6-dimethylpyrylium perchlorate?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-4,6-dimethylpyrylium perchlorate is Cc1cc(C)[o+]c(Cc2ccc(Cl)cc2)c1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-4,6-dimethylpyrylium perchlorate?
The InChIKey is XXQDHEKBTGAETA-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14ClO.ClHO4/c1-10-7-11(2)16-14(8-10)9-12-3-5-13(15)6-4-12;2-1(3,4)5/h3-8H,9H2,1-2H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 2-[(4-chlorophenyl)methyl]-4,6-dimethylpyrylium perchlorate?
2-[(4-chlorophenyl)methyl]-4,6-dimethylpyrylium perchlorate has a molecular weight of 333.17 g/mol, XLogP of -0.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-4,6-dimethylpyrylium perchlorate is sourced from PubChem (CID 13378949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).