methyl (E)-3-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoate

C20H19NO5 — CID 135556034

IUPACmethyl (E)-3-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(/C=C/C(=O)c2c(O)cc(C)n(C)c2=O)c1
InChIInChI=1S/C20H19NO5/c1-13-11-17(23)19(20(25)21(13)2)16(22)9-7-14-5-4-6-15(12-14)8-10-18(24)26-3/h4-12,23H,1-3H3/b9-7+,10-8+
InChIKeyPVWSBRNDVKGMPN-FIFLTTCUSA-N
MW353.37 g/mol
LogP2.48
Rot. Bonds5

About methyl (E)-3-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoate

methyl (E)-3-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoate (PubChem CID 135556034) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is methyl (E)-3-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoate
PubChem CID135556034
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Namemethyl (E)-3-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(/C=C/C(=O)c2c(O)cc(C)n(C)c2=O)c1
InChIInChI=1S/C20H19NO5/c1-13-11-17(23)19(20(25)21(13)2)16(22)9-7-14-5-4-6-15(12-14)8-10-18(24)26-3/h4-12,23H,1-3H3/b9-7+,10-8+
InChIKeyPVWSBRNDVKGMPN-FIFLTTCUSA-N
XLogP2.48
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.48
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 (E)-3-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoate (CID 135556034) is methyl (E)-3-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(/C=C/C(=O)c2c(O)cc(C)n(C)c2=O)c1.
What is the InChIKey of methyl (E)-3-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoate?
The InChIKey is PVWSBRNDVKGMPN-FIFLTTCUSA-N. The full InChI is InChI=1S/C20H19NO5/c1-13-11-17(23)19(20(25)21(13)2)16(22)9-7-14-5-4-6-15(12-14)8-10-18(24)26-3/h4-12,23H,1-3H3/b9-7+,10-8+.
What are the key properties of methyl (E)-3-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoate?
methyl (E)-3-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoate has a molecular weight of 353.37 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoate is sourced from PubChem (CID 135556034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).