2-[(E)-2-(3,5-difluoro-4-methoxyphenyl)ethenyl]-1,4-dimethylpyridin-1-ium

C16H16F2NO+ — CID 172720636

IUPAC2-[(E)-2-(3,5-difluoro-4-methoxyphenyl)ethenyl]-1,4-dimethylpyridin-1-ium
SMILESCOc1c(F)cc(/C=C/c2cc(C)cc[n+]2C)cc1F
InChIInChI=1S/C16H16F2NO/c1-11-6-7-19(2)13(8-11)5-4-12-9-14(17)16(20-3)15(18)10-12/h4-10H,1-3H3/q+1/b5-4+
InChIKeyGKBCRTNTJPPLCT-SNAWJCMRSA-N
MW276.31 g/mol
LogP3.28
Rot. Bonds3

About 2-[(E)-2-(3,5-difluoro-4-methoxyphenyl)ethenyl]-1,4-dimethylpyridin-1-ium

2-[(E)-2-(3,5-difluoro-4-methoxyphenyl)ethenyl]-1,4-dimethylpyridin-1-ium (PubChem CID 172720636) has the molecular formula C16H16F2NO+ and a molecular weight of 276.31 g/mol. Its IUPAC name is 2-[(E)-2-(3,5-difluoro-4-methoxyphenyl)ethenyl]-1,4-dimethylpyridin-1-ium.

Molecular Properties

Compound Name2-[(E)-2-(3,5-difluoro-4-methoxyphenyl)ethenyl]-1,4-dimethylpyridin-1-ium
PubChem CID172720636
Molecular FormulaC16H16F2NO+
Molecular Weight276.31 g/mol
Exact Mass276.12
IUPAC Name2-[(E)-2-(3,5-difluoro-4-methoxyphenyl)ethenyl]-1,4-dimethylpyridin-1-ium
SMILESCOc1c(F)cc(/C=C/c2cc(C)cc[n+]2C)cc1F
InChIInChI=1S/C16H16F2NO/c1-11-6-7-19(2)13(8-11)5-4-12-9-14(17)16(20-3)15(18)10-12/h4-10H,1-3H3/q+1/b5-4+
InChIKeyGKBCRTNTJPPLCT-SNAWJCMRSA-N
XLogP3.28
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,4-dimethylpyridin-1-ium iodide
CID 164740738
2-ethenyl-1,4-dimethylpyridin-1-ium
CID 159134577
(E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enal
CID 145218910
3,5-difluoro-4-methoxy-1-methylpyridin-1-ium
CID 73355638
(E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoic acid
CID 14049929
5-[2-(4-fluoro-3-methoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene
CID 175460440
3-fluoro-4-methoxy-5-methylbenzaldehyde
CID 83827035
2-[(E)-2-(3-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium
CID 10970233
(Z)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methylphenyl)prop-2-en-1-one
CID 118506959
1-methyl-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium
CID 53315592
(E)-3-(3,5-difluoro-4-methoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 10215648
4-[2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline
CID 5111246

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3,5-difluoro-4-methoxyphenyl)ethenyl]-1,4-dimethylpyridin-1-ium?
The IUPAC name of 2-[(E)-2-(3,5-difluoro-4-methoxyphenyl)ethenyl]-1,4-dimethylpyridin-1-ium (CID 172720636) is 2-[(E)-2-(3,5-difluoro-4-methoxyphenyl)ethenyl]-1,4-dimethylpyridin-1-ium.
What is the SMILES notation for 2-[(E)-2-(3,5-difluoro-4-methoxyphenyl)ethenyl]-1,4-dimethylpyridin-1-ium?
The canonical SMILES for 2-[(E)-2-(3,5-difluoro-4-methoxyphenyl)ethenyl]-1,4-dimethylpyridin-1-ium is COc1c(F)cc(/C=C/c2cc(C)cc[n+]2C)cc1F.
What is the InChIKey of 2-[(E)-2-(3,5-difluoro-4-methoxyphenyl)ethenyl]-1,4-dimethylpyridin-1-ium?
The InChIKey is GKBCRTNTJPPLCT-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H16F2NO/c1-11-6-7-19(2)13(8-11)5-4-12-9-14(17)16(20-3)15(18)10-12/h4-10H,1-3H3/q+1/b5-4+.
What are the key properties of 2-[(E)-2-(3,5-difluoro-4-methoxyphenyl)ethenyl]-1,4-dimethylpyridin-1-ium?
2-[(E)-2-(3,5-difluoro-4-methoxyphenyl)ethenyl]-1,4-dimethylpyridin-1-ium has a molecular weight of 276.31 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3,5-difluoro-4-methoxyphenyl)ethenyl]-1,4-dimethylpyridin-1-ium is sourced from PubChem (CID 172720636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).