ethyl 6-methyl-2,4-dioxo-5-(3-phenylpropyl)-1H-pyridine-3-carboxylate

C18H21NO4 — CID 90779558

IUPACethyl 6-methyl-2,4-dioxo-5-(3-phenylpropyl)-1H-pyridine-3-carboxylate
SMILESCCOC(=O)C1C(=O)NC(C)=C(CCCc2ccccc2)C1=O
InChIInChI=1S/C18H21NO4/c1-3-23-18(22)15-16(20)14(12(2)19-17(15)21)11-7-10-13-8-5-4-6-9-13/h4-6,8-9,15H,3,7,10-11H2,1-2H3,(H,19,21)
InChIKeyYFXGDLIJQUVCKA-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.16
Rot. Bonds6

About ethyl 6-methyl-2,4-dioxo-5-(3-phenylpropyl)-1H-pyridine-3-carboxylate

ethyl 6-methyl-2,4-dioxo-5-(3-phenylpropyl)-1H-pyridine-3-carboxylate (PubChem CID 90779558) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is ethyl 6-methyl-2,4-dioxo-5-(3-phenylpropyl)-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2,4-dioxo-5-(3-phenylpropyl)-1H-pyridine-3-carboxylate
PubChem CID90779558
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Nameethyl 6-methyl-2,4-dioxo-5-(3-phenylpropyl)-1H-pyridine-3-carboxylate
SMILESCCOC(=O)C1C(=O)NC(C)=C(CCCc2ccccc2)C1=O
InChIInChI=1S/C18H21NO4/c1-3-23-18(22)15-16(20)14(12(2)19-17(15)21)11-7-10-13-8-5-4-6-9-13/h4-6,8-9,15H,3,7,10-11H2,1-2H3,(H,19,21)
InChIKeyYFXGDLIJQUVCKA-UHFFFAOYSA-N
XLogP2.16
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-carbamoyl-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-5-carboxylate
CID 659057
Methyl 4-(4-fluorophenyl)-7-methyl-2,5-dioxo-1,2,3,4,5,6,7,8-octahydroquinoline-6-carboxylate
CID 2997147
4-benzyl-3-(ethoxymethyl)-5-ethyl-3H-pyridine-2,6-dione
CID 44399700
Methyl 7-methyl-4-(3-methylphenyl)-2,5-dioxo-1,2,3,4,5,6,7,8-octahydroquinoline-6-carboxylate
CID 3240546
Methyl 7-methyl-2,5-dioxo-4-phenyl-1,2,3,4,5,6,7,8-octahydroquinoline-6-carboxylate
CID 3241976
Ethyl 2-oxo-6-phenyl-4-(3-phenylpropylamino)cyclohex-3-ene-1-carboxylate
CID 42600187
Ethyl 2-oxo-6-phenyl-4-(4-phenylbutylamino)cyclohex-3-ene-1-carboxylate
CID 42600188
Ethyl 7-(4-fluorophenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 16426799
methyl (3S)-3-(methoxycarbonylamino)-5-phenyl-2-propanoylpentanoate
CID 16759401
Methyl 2,5-dioxo-7-phenyl-1,2,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 17036300
5-O-ethyl 3-O-methyl 4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 14726078
5-O-ethyl 3-O-methyl 4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyridine-3,5-dicarboxylate
CID 14726079

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2,4-dioxo-5-(3-phenylpropyl)-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 6-methyl-2,4-dioxo-5-(3-phenylpropyl)-1H-pyridine-3-carboxylate (CID 90779558) is ethyl 6-methyl-2,4-dioxo-5-(3-phenylpropyl)-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2,4-dioxo-5-(3-phenylpropyl)-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-methyl-2,4-dioxo-5-(3-phenylpropyl)-1H-pyridine-3-carboxylate is CCOC(=O)C1C(=O)NC(C)=C(CCCc2ccccc2)C1=O.
What is the InChIKey of ethyl 6-methyl-2,4-dioxo-5-(3-phenylpropyl)-1H-pyridine-3-carboxylate?
The InChIKey is YFXGDLIJQUVCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-3-23-18(22)15-16(20)14(12(2)19-17(15)21)11-7-10-13-8-5-4-6-9-13/h4-6,8-9,15H,3,7,10-11H2,1-2H3,(H,19,21).
What are the key properties of ethyl 6-methyl-2,4-dioxo-5-(3-phenylpropyl)-1H-pyridine-3-carboxylate?
ethyl 6-methyl-2,4-dioxo-5-(3-phenylpropyl)-1H-pyridine-3-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2,4-dioxo-5-(3-phenylpropyl)-1H-pyridine-3-carboxylate is sourced from PubChem (CID 90779558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).