methyl 4-[[4-[2-fluoro-1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate

C28H25FN2O4+2 — CID 134274018

IUPACmethyl 4-[[4-[2-fluoro-1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccc(C(=O)OC)cc4)c(F)c3)cc2)cc1
InChIInChI=1S/C28H25FN2O4/c1-34-27(32)23-7-3-20(4-8-23)18-30-14-11-22(12-15-30)25-13-16-31(26(29)17-25)19-21-5-9-24(10-6-21)28(33)35-2/h3-17H,18-19H2,1-2H3/q+2
InChIKeyNSKUEICEMFDMAF-UHFFFAOYSA-N
MW472.52 g/mol
LogP3.74
Rot. Bonds7

About methyl 4-[[4-[2-fluoro-1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate

methyl 4-[[4-[2-fluoro-1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate (PubChem CID 134274018) has the molecular formula C28H25FN2O4+2 and a molecular weight of 472.52 g/mol. Its IUPAC name is methyl 4-[[4-[2-fluoro-1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[2-fluoro-1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
PubChem CID134274018
Molecular FormulaC28H25FN2O4+2
Molecular Weight472.52 g/mol
Exact Mass472.18
IUPAC Namemethyl 4-[[4-[2-fluoro-1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccc(C(=O)OC)cc4)c(F)c3)cc2)cc1
InChIInChI=1S/C28H25FN2O4/c1-34-27(32)23-7-3-20(4-8-23)18-30-14-11-22(12-15-30)25-13-16-31(26(29)17-25)19-21-5-9-24(10-6-21)28(33)35-2/h3-17H,18-19H2,1-2H3/q+2
InChIKeyNSKUEICEMFDMAF-UHFFFAOYSA-N
XLogP3.74
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[2-fluoro-1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[2-fluoro-1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate (CID 134274018) is methyl 4-[[4-[2-fluoro-1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[2-fluoro-1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[2-fluoro-1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate is COC(=O)c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccc(C(=O)OC)cc4)c(F)c3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[2-fluoro-1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate?
The InChIKey is NSKUEICEMFDMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O4/c1-34-27(32)23-7-3-20(4-8-23)18-30-14-11-22(12-15-30)25-13-16-31(26(29)17-25)19-21-5-9-24(10-6-21)28(33)35-2/h3-17H,18-19H2,1-2H3/q+2.
What are the key properties of methyl 4-[[4-[2-fluoro-1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate?
methyl 4-[[4-[2-fluoro-1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate has a molecular weight of 472.52 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[2-fluoro-1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate is sourced from PubChem (CID 134274018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).