4-(4-fluoro-3-prop-2-enylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium

C28H23FNO+ — CID 123803089

IUPAC4-(4-fluoro-3-prop-2-enylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
SMILESC=CCc1cc(-c2cc[n+](C)c(-c3c(C)ccc4c3oc3ccccc34)c2)ccc1F
InChIInChI=1S/C28H23FNO/c1-4-7-21-16-19(11-13-24(21)29)20-14-15-30(3)25(17-20)27-18(2)10-12-23-22-8-5-6-9-26(22)31-28(23)27/h4-6,8-17H,1,7H2,2-3H3/q+1
InChIKeySOTMKMZKLPQFEY-UHFFFAOYSA-N
MW408.50 g/mol
LogP6.92
Rot. Bonds4

About 4-(4-fluoro-3-prop-2-enylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium

4-(4-fluoro-3-prop-2-enylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium (PubChem CID 123803089) has the molecular formula C28H23FNO+ and a molecular weight of 408.50 g/mol. Its IUPAC name is 4-(4-fluoro-3-prop-2-enylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium.

Molecular Properties

Compound Name4-(4-fluoro-3-prop-2-enylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
PubChem CID123803089
Molecular FormulaC28H23FNO+
Molecular Weight408.50 g/mol
Exact Mass408.18
IUPAC Name4-(4-fluoro-3-prop-2-enylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
SMILESC=CCc1cc(-c2cc[n+](C)c(-c3c(C)ccc4c3oc3ccccc34)c2)ccc1F
InChIInChI=1S/C28H23FNO/c1-4-7-21-16-19(11-13-24(21)29)20-14-15-30(3)25(17-20)27-18(2)10-12-23-22-8-5-6-9-26(22)31-28(23)27/h4-6,8-17H,1,7H2,2-3H3/q+1
InChIKeySOTMKMZKLPQFEY-UHFFFAOYSA-N
XLogP6.92
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(4-fluoro-3-prop-2-enylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

NM-2201
CID 91864534
Uccf-029
CID 3163532
1-Naphthalenyl 1-((4-fluorophenyl)methyl)-1H-indole-3-carboxylate
CID 119025888
(5-(2-methoxyphenyl)-1-pentyl-1H-pyrrol-3-yl)(naphthalen-1-yl)methanone
CID 44418317
Jwh-367
CID 44418330
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyridin-4-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275494
(-)-Dimethyl-{2-[3-((R)-1-pyridin-2-yl-ethyl)-benzofuran-2-yl]-ethyl}-amine
CID 44247935
3-(Benzofuran-2-ylmethylene)anabaseine
CID 10338609
1-(4-(5-(Pyridin-3-yl)benzofuran-2-yl)benzyl)azetidine-3-carboxylic acid
CID 16738333
Methanone, (4-ethoxy-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)-
CID 45267043
(4-ethoxynaphthalen-1-yl)(1-propyl-1H-indol-3-yl)methanone
CID 45270408
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275242

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-3-prop-2-enylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium?
The IUPAC name of 4-(4-fluoro-3-prop-2-enylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium (CID 123803089) is 4-(4-fluoro-3-prop-2-enylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium.
What is the SMILES notation for 4-(4-fluoro-3-prop-2-enylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium?
The canonical SMILES for 4-(4-fluoro-3-prop-2-enylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium is C=CCc1cc(-c2cc[n+](C)c(-c3c(C)ccc4c3oc3ccccc34)c2)ccc1F.
What is the InChIKey of 4-(4-fluoro-3-prop-2-enylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium?
The InChIKey is SOTMKMZKLPQFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FNO/c1-4-7-21-16-19(11-13-24(21)29)20-14-15-30(3)25(17-20)27-18(2)10-12-23-22-8-5-6-9-26(22)31-28(23)27/h4-6,8-17H,1,7H2,2-3H3/q+1.
What are the key properties of 4-(4-fluoro-3-prop-2-enylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium?
4-(4-fluoro-3-prop-2-enylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium has a molecular weight of 408.50 g/mol, XLogP of 6.92, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-3-prop-2-enylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium is sourced from PubChem (CID 123803089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).