methyl (4Z)-4-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate

C22H22N2O5 — CID 21373233

IUPACmethyl (4Z)-4-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate
SMILESCCOc1cccc(/C=C2\C(=O)N(Cc3cccnc3)C(C)=C2C(=O)OC)c1O
InChIInChI=1S/C22H22N2O5/c1-4-29-18-9-5-8-16(20(18)25)11-17-19(22(27)28-3)14(2)24(21(17)26)13-15-7-6-10-23-12-15/h5-12,25H,4,13H2,1-3H3/b17-11-
InChIKeyIRFAXIFADCXSKK-BOPFTXTBSA-N
MW394.43 g/mol
LogP3.06
Rot. Bonds6

About methyl (4Z)-4-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate

methyl (4Z)-4-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate (PubChem CID 21373233) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is methyl (4Z)-4-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-4-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate
PubChem CID21373233
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Namemethyl (4Z)-4-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate
SMILESCCOc1cccc(/C=C2\C(=O)N(Cc3cccnc3)C(C)=C2C(=O)OC)c1O
InChIInChI=1S/C22H22N2O5/c1-4-29-18-9-5-8-16(20(18)25)11-17-19(22(27)28-3)14(2)24(21(17)26)13-15-7-6-10-23-12-15/h5-12,25H,4,13H2,1-3H3/b17-11-
InChIKeyIRFAXIFADCXSKK-BOPFTXTBSA-N
XLogP3.06
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-4-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-4-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate (CID 21373233) is methyl (4Z)-4-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-4-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-4-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate is CCOc1cccc(/C=C2\C(=O)N(Cc3cccnc3)C(C)=C2C(=O)OC)c1O.
What is the InChIKey of methyl (4Z)-4-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate?
The InChIKey is IRFAXIFADCXSKK-BOPFTXTBSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-4-29-18-9-5-8-16(20(18)25)11-17-19(22(27)28-3)14(2)24(21(17)26)13-15-7-6-10-23-12-15/h5-12,25H,4,13H2,1-3H3/b17-11-.
What are the key properties of methyl (4Z)-4-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate?
methyl (4Z)-4-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 21373233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).