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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Related Compounds

methyl (4Z)-4-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-methyl-1-[(4-methylphenyl)methyl]-5-oxopyrrole-3-carboxylate
CID 21373224
methyl 1-benzyl-4-[(2-ethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3128241
methyl 2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxo-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate
CID 1299738
methyl (4Z)-1-(furan-2-ylmethyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 94847036
methyl (4Z)-1-benzyl-4-[(2-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 5294171
methyl (4Z)-4-[(2-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate
CID 126006356
ethyl (4Z)-4-[(2-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 21373561
methyl 4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 1342995
methyl (4Z)-2-methyl-1-(2-methylpropyl)-5-oxo-4-[(2-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 94845804
methyl (4Z)-1-(3,4-dichlorophenyl)-4-[(2-ethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 6180813
methyl (4E)-1-benzyl-4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 1018218
methyl (4Z)-4-[(2-ethoxyphenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate
CID 126379979

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).