methyl 3-[3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]benzoate

C18H17NO5 — CID 136655643

IUPACmethyl 3-[3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1cccc(C=CC(=O)c2c(O)cc(C)n(C)c2=O)c1
InChIInChI=1S/C18H17NO5/c1-11-9-15(21)16(17(22)19(11)2)14(20)8-7-12-5-4-6-13(10-12)18(23)24-3/h4-10,21H,1-3H3
InChIKeyNLBFHNYUTVZJFF-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.08
Rot. Bonds4

About methyl 3-[3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]benzoate

methyl 3-[3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]benzoate (PubChem CID 136655643) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is methyl 3-[3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]benzoate
PubChem CID136655643
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Namemethyl 3-[3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1cccc(C=CC(=O)c2c(O)cc(C)n(C)c2=O)c1
InChIInChI=1S/C18H17NO5/c1-11-9-15(21)16(17(22)19(11)2)14(20)8-7-12-5-4-6-13(10-12)18(23)24-3/h4-10,21H,1-3H3
InChIKeyNLBFHNYUTVZJFF-UHFFFAOYSA-N
XLogP2.08
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 3-[3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]benzoate (CID 136655643) is methyl 3-[3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 3-[3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 3-[3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]benzoate is COC(=O)c1cccc(C=CC(=O)c2c(O)cc(C)n(C)c2=O)c1.
What is the InChIKey of methyl 3-[3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]benzoate?
The InChIKey is NLBFHNYUTVZJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-11-9-15(21)16(17(22)19(11)2)14(20)8-7-12-5-4-6-13(10-12)18(23)24-3/h4-10,21H,1-3H3.
What are the key properties of methyl 3-[3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]benzoate?
methyl 3-[3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]benzoate has a molecular weight of 327.34 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 136655643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).