ethyl 1-(4-ethoxyphenyl)-4-[(2-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate

C23H23NO5 — CID 4315660

IUPACethyl 1-(4-ethoxyphenyl)-4-[(2-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(OCC)cc2)C(=O)C1=Cc1ccccc1O
InChIInChI=1S/C23H23NO5/c1-4-28-18-12-10-17(11-13-18)24-15(3)21(23(27)29-5-2)19(22(24)26)14-16-8-6-7-9-20(16)25/h6-14,25H,4-5H2,1-3H3
InChIKeyFCXMOSRWUYENDH-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.06
Rot. Bonds6

About ethyl 1-(4-ethoxyphenyl)-4-[(2-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate

ethyl 1-(4-ethoxyphenyl)-4-[(2-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 4315660) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is ethyl 1-(4-ethoxyphenyl)-4-[(2-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-ethoxyphenyl)-4-[(2-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID4315660
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Nameethyl 1-(4-ethoxyphenyl)-4-[(2-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(OCC)cc2)C(=O)C1=Cc1ccccc1O
InChIInChI=1S/C23H23NO5/c1-4-28-18-12-10-17(11-13-18)24-15(3)21(23(27)29-5-2)19(22(24)26)14-16-8-6-7-9-20(16)25/h6-14,25H,4-5H2,1-3H3
InChIKeyFCXMOSRWUYENDH-UHFFFAOYSA-N
XLogP4.06
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethyl 1-(4-ethoxyphenyl)-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 1142017
ethyl (4Z)-1-(4-bromophenyl)-4-[(2-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 21369859
ethyl 1-(4-ethoxyphenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate
CID 4684363
ethyl 4-[(4-chlorophenyl)methylidene]-1-(4-ethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 3800522
ethyl (4Z)-1-(4-ethoxyphenyl)-4-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 6117212
ethyl (4Z)-1-(4-methoxyphenyl)-2-methyl-5-oxo-4-[(2-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 98073482
ethyl 4-[(2-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate
CID 990116
methyl (4Z)-4-[(2-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate
CID 126006356
ethyl (4Z)-1-(4-bromophenyl)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 98073467
ethyl (4Z)-4-[(2-hydroxyphenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 2300662
methyl 4-[(4-ethoxyphenyl)methylidene]-1-(4-methoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 4590406
ethyl 1-(4-bromophenyl)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 1274827

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-ethoxyphenyl)-4-[(2-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(4-ethoxyphenyl)-4-[(2-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (CID 4315660) is ethyl 1-(4-ethoxyphenyl)-4-[(2-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-ethoxyphenyl)-4-[(2-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-ethoxyphenyl)-4-[(2-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is CCOC(=O)C1=C(C)N(c2ccc(OCC)cc2)C(=O)C1=Cc1ccccc1O.
What is the InChIKey of ethyl 1-(4-ethoxyphenyl)-4-[(2-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is FCXMOSRWUYENDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5/c1-4-28-18-12-10-17(11-13-18)24-15(3)21(23(27)29-5-2)19(22(24)26)14-16-8-6-7-9-20(16)25/h6-14,25H,4-5H2,1-3H3.
What are the key properties of ethyl 1-(4-ethoxyphenyl)-4-[(2-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
ethyl 1-(4-ethoxyphenyl)-4-[(2-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-ethoxyphenyl)-4-[(2-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 4315660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).