methyl 1-(4-chlorophenyl)-4-(cyclohexen-1-yl)-5-methyl-6-oxopyridine-3-carboxylate

C20H20ClNO3 — CID 101254876

IUPACmethyl 1-(4-chlorophenyl)-4-(cyclohexen-1-yl)-5-methyl-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cn(-c2ccc(Cl)cc2)c(=O)c(C)c1C1=CCCCC1
InChIInChI=1S/C20H20ClNO3/c1-13-18(14-6-4-3-5-7-14)17(20(24)25-2)12-22(19(13)23)16-10-8-15(21)9-11-16/h6,8-12H,3-5,7H2,1-2H3
InChIKeyFBLSEERDENFJMK-UHFFFAOYSA-N
MW357.84 g/mol
LogP4.54
Rot. Bonds3

About methyl 1-(4-chlorophenyl)-4-(cyclohexen-1-yl)-5-methyl-6-oxopyridine-3-carboxylate

methyl 1-(4-chlorophenyl)-4-(cyclohexen-1-yl)-5-methyl-6-oxopyridine-3-carboxylate (PubChem CID 101254876) has the molecular formula C20H20ClNO3 and a molecular weight of 357.84 g/mol. Its IUPAC name is methyl 1-(4-chlorophenyl)-4-(cyclohexen-1-yl)-5-methyl-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-chlorophenyl)-4-(cyclohexen-1-yl)-5-methyl-6-oxopyridine-3-carboxylate
PubChem CID101254876
Molecular FormulaC20H20ClNO3
Molecular Weight357.84 g/mol
Exact Mass357.11
IUPAC Namemethyl 1-(4-chlorophenyl)-4-(cyclohexen-1-yl)-5-methyl-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cn(-c2ccc(Cl)cc2)c(=O)c(C)c1C1=CCCCC1
InChIInChI=1S/C20H20ClNO3/c1-13-18(14-6-4-3-5-7-14)17(20(24)25-2)12-22(19(13)23)16-10-8-15(21)9-11-16/h6,8-12H,3-5,7H2,1-2H3
InChIKeyFBLSEERDENFJMK-UHFFFAOYSA-N
XLogP4.54
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-chlorophenyl)-4-(cyclohexen-1-yl)-5-methyl-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-(4-chlorophenyl)-4-(cyclohexen-1-yl)-5-methyl-6-oxopyridine-3-carboxylate (CID 101254876) is methyl 1-(4-chlorophenyl)-4-(cyclohexen-1-yl)-5-methyl-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-chlorophenyl)-4-(cyclohexen-1-yl)-5-methyl-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-(4-chlorophenyl)-4-(cyclohexen-1-yl)-5-methyl-6-oxopyridine-3-carboxylate is COC(=O)c1cn(-c2ccc(Cl)cc2)c(=O)c(C)c1C1=CCCCC1.
What is the InChIKey of methyl 1-(4-chlorophenyl)-4-(cyclohexen-1-yl)-5-methyl-6-oxopyridine-3-carboxylate?
The InChIKey is FBLSEERDENFJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO3/c1-13-18(14-6-4-3-5-7-14)17(20(24)25-2)12-22(19(13)23)16-10-8-15(21)9-11-16/h6,8-12H,3-5,7H2,1-2H3.
What are the key properties of methyl 1-(4-chlorophenyl)-4-(cyclohexen-1-yl)-5-methyl-6-oxopyridine-3-carboxylate?
methyl 1-(4-chlorophenyl)-4-(cyclohexen-1-yl)-5-methyl-6-oxopyridine-3-carboxylate has a molecular weight of 357.84 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-chlorophenyl)-4-(cyclohexen-1-yl)-5-methyl-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 101254876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).