methyl 4-(3-fluoro-4-pyridinyl)-3-formylbenzoate;methyl 4-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)benzoate

C28H22F2N2O6 — CID 157229060

IUPACmethyl 4-(3-fluoro-4-pyridinyl)-3-formylbenzoate;methyl 4-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)benzoate
SMILESCOC(=O)c1ccc(-c2ccncc2F)c(C=O)c1.COC(=O)c1ccc(-c2ccncc2F)c(CO)c1
InChIInChI=1S/C14H12FNO3.C14H10FNO3/c2*1-19-14(18)9-2-3-11(10(6-9)8-17)12-4-5-16-7-13(12)15/h2-7,17H,8H2,1H3;2-8H,1H3
InChIKeyATWWXCOISVXGBQ-UHFFFAOYSA-N
MW520.49 g/mol
LogP4.65
Rot. Bonds6

About methyl 4-(3-fluoro-4-pyridinyl)-3-formylbenzoate;methyl 4-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)benzoate

methyl 4-(3-fluoro-4-pyridinyl)-3-formylbenzoate;methyl 4-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)benzoate (PubChem CID 157229060) has the molecular formula C28H22F2N2O6 and a molecular weight of 520.49 g/mol. Its IUPAC name is methyl 4-(3-fluoro-4-pyridinyl)-3-formylbenzoate;methyl 4-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-fluoro-4-pyridinyl)-3-formylbenzoate;methyl 4-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)benzoate
PubChem CID157229060
Molecular FormulaC28H22F2N2O6
Molecular Weight520.49 g/mol
Exact Mass520.14
IUPAC Namemethyl 4-(3-fluoro-4-pyridinyl)-3-formylbenzoate;methyl 4-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)benzoate
SMILESCOC(=O)c1ccc(-c2ccncc2F)c(C=O)c1.COC(=O)c1ccc(-c2ccncc2F)c(CO)c1
InChIInChI=1S/C14H12FNO3.C14H10FNO3/c2*1-19-14(18)9-2-3-11(10(6-9)8-17)12-4-5-16-7-13(12)15/h2-7,17H,8H2,1H3;2-8H,1H3
InChIKeyATWWXCOISVXGBQ-UHFFFAOYSA-N
XLogP4.65
TPSA115.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.49
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-(3-fluoro-4-pyridinyl)-3-formylbenzoate;methyl 4-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)benzoate with MolForge

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Related Compounds

6H-isochromeno[3,4-c]pyridine-8-carboxylic acid;methyl 4-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)benzoate
CID 159469567
2-(3-fluoro-4-pyridinyl)-5-methylbenzaldehyde
CID 121367745
methyl 4-(3-fluoro-4-pyridinyl)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]benzoate
CID 163415091
methyl 3-formyl-4-(4-methylphenyl)benzoate
CID 156580319
methyl 3-formyl-4-[3-(hydroxymethyl)-5-methoxycarbonylphenyl]benzoate
CID 132602241
methyl 4-ethyl-3-formylbenzoate
CID 91332052
methyl 3-(bromomethyl)-4-formylbenzoate
CID 88552817
methyl 8-(3-chloro-4-pyridinyl)-7-fluoronaphthalene-2-carboxylate
CID 58553441
4-(2-fluoro-4-methylphenyl)pyridine-3-carbaldehyde
CID 121367744
4-(3-fluoro-4-pyridinyl)-3-methylbenzoic acid
CID 104738752
methyl 4-(4-chloro-2-fluorophenyl)pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate
CID 118278250
methyl 4-(2-chloro-3-fluorophenyl)-3-(methoxymethyl)benzoate
CID 66678433

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-fluoro-4-pyridinyl)-3-formylbenzoate;methyl 4-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)benzoate?
The IUPAC name of methyl 4-(3-fluoro-4-pyridinyl)-3-formylbenzoate;methyl 4-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)benzoate (CID 157229060) is methyl 4-(3-fluoro-4-pyridinyl)-3-formylbenzoate;methyl 4-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)benzoate.
What is the SMILES notation for methyl 4-(3-fluoro-4-pyridinyl)-3-formylbenzoate;methyl 4-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)benzoate?
The canonical SMILES for methyl 4-(3-fluoro-4-pyridinyl)-3-formylbenzoate;methyl 4-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)benzoate is COC(=O)c1ccc(-c2ccncc2F)c(C=O)c1.COC(=O)c1ccc(-c2ccncc2F)c(CO)c1.
What is the InChIKey of methyl 4-(3-fluoro-4-pyridinyl)-3-formylbenzoate;methyl 4-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)benzoate?
The InChIKey is ATWWXCOISVXGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO3.C14H10FNO3/c2*1-19-14(18)9-2-3-11(10(6-9)8-17)12-4-5-16-7-13(12)15/h2-7,17H,8H2,1H3;2-8H,1H3.
What are the key properties of methyl 4-(3-fluoro-4-pyridinyl)-3-formylbenzoate;methyl 4-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)benzoate?
methyl 4-(3-fluoro-4-pyridinyl)-3-formylbenzoate;methyl 4-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)benzoate has a molecular weight of 520.49 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-fluoro-4-pyridinyl)-3-formylbenzoate;methyl 4-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)benzoate is sourced from PubChem (CID 157229060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).