methyl 1-(4-fluorobenzoyl)-5,5-dimethyl-2,6-dihydropyridine-3-carboxylate

C16H18FNO3 — CID 67232297

IUPACmethyl 1-(4-fluorobenzoyl)-5,5-dimethyl-2,6-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=CC(C)(C)CN(C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C16H18FNO3/c1-16(2)8-12(15(20)21-3)9-18(10-16)14(19)11-4-6-13(17)7-5-11/h4-8H,9-10H2,1-3H3
InChIKeySFENCXNYNDUCIY-UHFFFAOYSA-N
MW291.32 g/mol
LogP2.41
Rot. Bonds2

About methyl 1-(4-fluorobenzoyl)-5,5-dimethyl-2,6-dihydropyridine-3-carboxylate

methyl 1-(4-fluorobenzoyl)-5,5-dimethyl-2,6-dihydropyridine-3-carboxylate (PubChem CID 67232297) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is methyl 1-(4-fluorobenzoyl)-5,5-dimethyl-2,6-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-fluorobenzoyl)-5,5-dimethyl-2,6-dihydropyridine-3-carboxylate
PubChem CID67232297
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Namemethyl 1-(4-fluorobenzoyl)-5,5-dimethyl-2,6-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=CC(C)(C)CN(C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C16H18FNO3/c1-16(2)8-12(15(20)21-3)9-18(10-16)14(19)11-4-6-13(17)7-5-11/h4-8H,9-10H2,1-3H3
InChIKeySFENCXNYNDUCIY-UHFFFAOYSA-N
XLogP2.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-fluorobenzoyl)-5,5-dimethyl-2,6-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 1-(4-fluorobenzoyl)-5,5-dimethyl-2,6-dihydropyridine-3-carboxylate (CID 67232297) is methyl 1-(4-fluorobenzoyl)-5,5-dimethyl-2,6-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-fluorobenzoyl)-5,5-dimethyl-2,6-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 1-(4-fluorobenzoyl)-5,5-dimethyl-2,6-dihydropyridine-3-carboxylate is COC(=O)C1=CC(C)(C)CN(C(=O)c2ccc(F)cc2)C1.
What is the InChIKey of methyl 1-(4-fluorobenzoyl)-5,5-dimethyl-2,6-dihydropyridine-3-carboxylate?
The InChIKey is SFENCXNYNDUCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO3/c1-16(2)8-12(15(20)21-3)9-18(10-16)14(19)11-4-6-13(17)7-5-11/h4-8H,9-10H2,1-3H3.
What are the key properties of methyl 1-(4-fluorobenzoyl)-5,5-dimethyl-2,6-dihydropyridine-3-carboxylate?
methyl 1-(4-fluorobenzoyl)-5,5-dimethyl-2,6-dihydropyridine-3-carboxylate has a molecular weight of 291.32 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-fluorobenzoyl)-5,5-dimethyl-2,6-dihydropyridine-3-carboxylate is sourced from PubChem (CID 67232297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).