dimethyl 1-cyclopropyl-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate

C18H18FNO4 — CID 616705

IUPACdimethyl 1-cyclopropyl-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(C2CC2)C=C(C(=O)OC)C1c1cccc(F)c1
InChIInChI=1S/C18H18FNO4/c1-23-17(21)14-9-20(13-6-7-13)10-15(18(22)24-2)16(14)11-4-3-5-12(19)8-11/h3-5,8-10,13,16H,6-7H2,1-2H3
InChIKeyJBOAJGOIVRACFC-UHFFFAOYSA-N
MW331.34 g/mol
LogP2.50
Rot. Bonds4

About dimethyl 1-cyclopropyl-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate

dimethyl 1-cyclopropyl-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 616705) has the molecular formula C18H18FNO4 and a molecular weight of 331.34 g/mol. Its IUPAC name is dimethyl 1-cyclopropyl-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-cyclopropyl-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID616705
Molecular FormulaC18H18FNO4
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Namedimethyl 1-cyclopropyl-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(C2CC2)C=C(C(=O)OC)C1c1cccc(F)c1
InChIInChI=1S/C18H18FNO4/c1-23-17(21)14-9-20(13-6-7-13)10-15(18(22)24-2)16(14)11-4-3-5-12(19)8-11/h3-5,8-10,13,16H,6-7H2,1-2H3
InChIKeyJBOAJGOIVRACFC-UHFFFAOYSA-N
XLogP2.50
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-Pyridinedicarboxylic acid, 1,4-dihydro-1,2,6-trimethyl-4-phenyl-, diethyl ester
CID 623049
Dimethyl 1-benzyl-4-(2,5-difluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 1336676
Dimethyl 1,2,6-trimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 743975
1-cyclopropyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylic acid dimethyl ester
CID 1073796
Dimethyl 1-butyl-4-(2-(trifluoromethyl)phenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 2195084
1-Ethyl-4-m-tolyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid dimethyl ester
CID 614266
Dimethyl 1-cyclopropyl-4-[4-(methoxycarbonyl)phenyl]-1,4-dihydro-3,5-pyridinedicarboxylate
CID 616871
Dimethyl 1,2,6-trimethyl-4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 743917
Dimethyl 4-(3,4-difluorophenyl)-1-(4-methylbenzyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 3692778
Dimethyl 1-(1-adamantylmethyl)-4-(4-fluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 5026049
dimethyl 2,6-bis[2-(dimethylamino)ethyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4~{H}-pyridine-3,5-dicarboxylate
CID 71559094
Dimethyl 1-(2-methoxyethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 2168053

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-cyclopropyl-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-cyclopropyl-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate (CID 616705) is dimethyl 1-cyclopropyl-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-cyclopropyl-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-cyclopropyl-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(C2CC2)C=C(C(=O)OC)C1c1cccc(F)c1.
What is the InChIKey of dimethyl 1-cyclopropyl-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is JBOAJGOIVRACFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4/c1-23-17(21)14-9-20(13-6-7-13)10-15(18(22)24-2)16(14)11-4-3-5-12(19)8-11/h3-5,8-10,13,16H,6-7H2,1-2H3.
What are the key properties of dimethyl 1-cyclopropyl-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 1-cyclopropyl-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 331.34 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-cyclopropyl-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 616705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).