methyl 1-(3-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate

C22H20BrNO5 — CID 3983598

IUPACmethyl 1-(3-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCOc1cc(C=C2C(=O)N(c3cccc(Br)c3)C(C)=C2C(=O)OC)ccc1O
InChIInChI=1S/C22H20BrNO5/c1-4-29-19-11-14(8-9-18(19)25)10-17-20(22(27)28-3)13(2)24(21(17)26)16-7-5-6-15(23)12-16/h5-12,25H,4H2,1-3H3
InChIKeyGPPCSOUHOUZFKD-UHFFFAOYSA-N
MW458.31 g/mol
LogP4.43
Rot. Bonds5

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

methyl 1-(3-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 3983598) has the molecular formula C22H20BrNO5 and a molecular weight of 458.31 g/mol. Its IUPAC name is methyl 1-(3-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID3983598
Molecular FormulaC22H20BrNO5
Molecular Weight458.31 g/mol
Exact Mass457.05
IUPAC Namemethyl 1-(3-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCOc1cc(C=C2C(=O)N(c3cccc(Br)c3)C(C)=C2C(=O)OC)ccc1O
InChIInChI=1S/C22H20BrNO5/c1-4-29-19-11-14(8-9-18(19)25)10-17-20(22(27)28-3)13(2)24(21(17)26)16-7-5-6-15(23)12-16/h5-12,25H,4H2,1-3H3
InChIKeyGPPCSOUHOUZFKD-UHFFFAOYSA-N
XLogP4.43
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.31
LogP ≤ 54.43
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

methyl (4Z)-1-(3,5-dichlorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126027879
methyl (4Z)-1-(4-ethoxycarbonylphenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126030070
methyl (4Z)-1-(3-bromophenyl)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 94863403
methyl (4Z)-1-(3-bromophenyl)-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 94863401
methyl (4Z)-1-(3-bromophenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126023079
4-[(Z)-[1-(3-bromophenyl)-4-methoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid
CID 2282768
methyl 4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
CID 4241164
methyl (4Z)-4-[(3-bromophenyl)methylidene]-1-(3,4-dimethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 6084981
methyl 1-cyclopentyl-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 4615634
methyl (4Z)-1-(3-bromophenyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 94863414
methyl 4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 4622236
methyl (4Z)-4-[(3-bromophenyl)methylidene]-1-(3-chloro-4-methylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126024282

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl 1-(3-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (CID 3983598) is methyl 1-(3-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(3-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(3-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is CCOc1cc(C=C2C(=O)N(c3cccc(Br)c3)C(C)=C2C(=O)OC)ccc1O.
What is the InChIKey of methyl 1-(3-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is GPPCSOUHOUZFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrNO5/c1-4-29-19-11-14(8-9-18(19)25)10-17-20(22(27)28-3)13(2)24(21(17)26)16-7-5-6-15(23)12-16/h5-12,25H,4H2,1-3H3.
What are the key properties of methyl 1-(3-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
methyl 1-(3-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 458.31 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 3983598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).