dibenzyl 2-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylpropanedioate

C24H22FNO5 — CID 166585462

IUPACdibenzyl 2-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylpropanedioate
SMILESCOc1cc(C(C)(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)c(F)cn1
InChIInChI=1S/C24H22FNO5/c1-24(19-13-21(29-2)26-14-20(19)25,22(27)30-15-17-9-5-3-6-10-17)23(28)31-16-18-11-7-4-8-12-18/h3-14H,15-16H2,1-2H3
InChIKeyQFYGQKQJUBQQPA-UHFFFAOYSA-N
MW423.44 g/mol
LogP3.97
Rot. Bonds8

About dibenzyl 2-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylpropanedioate

dibenzyl 2-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylpropanedioate (PubChem CID 166585462) has the molecular formula C24H22FNO5 and a molecular weight of 423.44 g/mol. Its IUPAC name is dibenzyl 2-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylpropanedioate.

Molecular Properties

Compound Namedibenzyl 2-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylpropanedioate
PubChem CID166585462
Molecular FormulaC24H22FNO5
Molecular Weight423.44 g/mol
Exact Mass423.15
IUPAC Namedibenzyl 2-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylpropanedioate
SMILESCOc1cc(C(C)(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)c(F)cn1
InChIInChI=1S/C24H22FNO5/c1-24(19-13-21(29-2)26-14-20(19)25,22(27)30-15-17-9-5-3-6-10-17)23(28)31-16-18-11-7-4-8-12-18/h3-14H,15-16H2,1-2H3
InChIKeyQFYGQKQJUBQQPA-UHFFFAOYSA-N
XLogP3.97
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-(2,3-difluoro-6-methoxyphenyl)-2-methylpropanoate
CID 171833028
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl 4-amino-5-fluoropyridine-2-carboxylate
CID 150520405
benzyl 2-[(6-methoxypyridine-3-carbonyl)amino]acetate
CID 27020385
methyl 4-(benzylamino)-6-methoxypyridine-3-carboxylate
CID 149198292
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
benzyl 3-fluoro-2,2-dimethylbutanoate
CID 135382582
benzyl 3-hydrazinyl-2,2-dimethyl-3-oxopropanoate
CID 134573796
benzyl 2-amino-2-phenylpropanoate
CID 54322564
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylpropanedioate?
The IUPAC name of dibenzyl 2-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylpropanedioate (CID 166585462) is dibenzyl 2-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylpropanedioate.
What is the SMILES notation for dibenzyl 2-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylpropanedioate?
The canonical SMILES for dibenzyl 2-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylpropanedioate is COc1cc(C(C)(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)c(F)cn1.
What is the InChIKey of dibenzyl 2-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylpropanedioate?
The InChIKey is QFYGQKQJUBQQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO5/c1-24(19-13-21(29-2)26-14-20(19)25,22(27)30-15-17-9-5-3-6-10-17)23(28)31-16-18-11-7-4-8-12-18/h3-14H,15-16H2,1-2H3.
What are the key properties of dibenzyl 2-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylpropanedioate?
dibenzyl 2-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylpropanedioate has a molecular weight of 423.44 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylpropanedioate is sourced from PubChem (CID 166585462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).