2-[(5Z)-3-cyano-5-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid

C20H18N2O7 — CID 88974410

IUPAC2-[(5Z)-3-cyano-5-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid
SMILESCOc1cc(/C=C/C=C2\C(=O)N(CC(=O)O)C(=O)C(C#N)=C2C)cc(OC)c1O
InChIInChI=1S/C20H18N2O7/c1-11-13(19(26)22(10-17(23)24)20(27)14(11)9-21)6-4-5-12-7-15(28-2)18(25)16(8-12)29-3/h4-8,25H,10H2,1-3H3,(H,23,24)/b5-4+,13-6-
InChIKeyMDCSPPADANWRSA-XFYQWYMDSA-N
MW398.37 g/mol
LogP1.64
Rot. Bonds6

About 2-[(5Z)-3-cyano-5-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid

2-[(5Z)-3-cyano-5-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid (PubChem CID 88974410) has the molecular formula C20H18N2O7 and a molecular weight of 398.37 g/mol. Its IUPAC name is 2-[(5Z)-3-cyano-5-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-3-cyano-5-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid
PubChem CID88974410
Molecular FormulaC20H18N2O7
Molecular Weight398.37 g/mol
Exact Mass398.11
IUPAC Name2-[(5Z)-3-cyano-5-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid
SMILESCOc1cc(/C=C/C=C2\C(=O)N(CC(=O)O)C(=O)C(C#N)=C2C)cc(OC)c1O
InChIInChI=1S/C20H18N2O7/c1-11-13(19(26)22(10-17(23)24)20(27)14(11)9-21)6-4-5-12-7-15(28-2)18(25)16(8-12)29-3/h4-8,25H,10H2,1-3H3,(H,23,24)/b5-4+,13-6-
InChIKeyMDCSPPADANWRSA-XFYQWYMDSA-N
XLogP1.64
TPSA137.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-3-cyano-5-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid?
The IUPAC name of 2-[(5Z)-3-cyano-5-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid (CID 88974410) is 2-[(5Z)-3-cyano-5-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid.
What is the SMILES notation for 2-[(5Z)-3-cyano-5-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid?
The canonical SMILES for 2-[(5Z)-3-cyano-5-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid is COc1cc(/C=C/C=C2\C(=O)N(CC(=O)O)C(=O)C(C#N)=C2C)cc(OC)c1O.
What is the InChIKey of 2-[(5Z)-3-cyano-5-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid?
The InChIKey is MDCSPPADANWRSA-XFYQWYMDSA-N. The full InChI is InChI=1S/C20H18N2O7/c1-11-13(19(26)22(10-17(23)24)20(27)14(11)9-21)6-4-5-12-7-15(28-2)18(25)16(8-12)29-3/h4-8,25H,10H2,1-3H3,(H,23,24)/b5-4+,13-6-.
What are the key properties of 2-[(5Z)-3-cyano-5-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid?
2-[(5Z)-3-cyano-5-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid has a molecular weight of 398.37 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-3-cyano-5-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid is sourced from PubChem (CID 88974410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).