methyl (4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate

C23H19ClFNO5 — CID 126030939

IUPACmethyl (4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCOC(=O)c1ccc(N2C(=O)/C(=C\c3c(F)cccc3Cl)C(C(=O)OC)=C2C)cc1
InChIInChI=1S/C23H19ClFNO5/c1-4-31-22(28)14-8-10-15(11-9-14)26-13(2)20(23(29)30-3)17(21(26)27)12-16-18(24)6-5-7-19(16)25/h5-12H,4H2,1-3H3/b17-12-
InChIKeyRESPHHIOKSFUHE-ATVHPVEESA-N
MW443.86 g/mol
LogP4.53
Rot. Bonds5

About methyl (4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate

methyl (4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 126030939) has the molecular formula C23H19ClFNO5 and a molecular weight of 443.86 g/mol. Its IUPAC name is methyl (4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID126030939
Molecular FormulaC23H19ClFNO5
Molecular Weight443.86 g/mol
Exact Mass443.09
IUPAC Namemethyl (4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCOC(=O)c1ccc(N2C(=O)/C(=C\c3c(F)cccc3Cl)C(C(=O)OC)=C2C)cc1
InChIInChI=1S/C23H19ClFNO5/c1-4-31-22(28)14-8-10-15(11-9-14)26-13(2)20(23(29)30-3)17(21(26)27)12-16-18(24)6-5-7-19(16)25/h5-12H,4H2,1-3H3/b17-12-
InChIKeyRESPHHIOKSFUHE-ATVHPVEESA-N
XLogP4.53
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.86
LogP ≤ 54.53
H-Bond Donors ≤ 50
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)-4-[(3-chlorophenyl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 21230250
methyl 1-(4-ethoxycarbonylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 4601228
ethyl (4Z)-1-(4-bromophenyl)-4-[(2,6-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126004085
methyl 1-(4-ethoxycarbonylphenyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 1331363
methyl 4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 4033799
methyl (4Z)-1-(4-ethoxycarbonylphenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126030070
4-[[1-(4-chlorophenyl)-4-ethoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid
CID 3781826
methyl 4-[(4-ethoxyphenyl)methylidene]-1-(4-methoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 4590406
methyl 1-(4-carbamoylphenyl)-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3627780
methyl (4Z)-1-(4-ethoxycarbonylphenyl)-4-[[1-(2-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126065952
ethyl 1-(4-ethoxyphenyl)-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 1142017
ethyl 1-(3,4-dimethylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 1100940

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate (CID 126030939) is methyl (4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate is CCOC(=O)c1ccc(N2C(=O)/C(=C\c3c(F)cccc3Cl)C(C(=O)OC)=C2C)cc1.
What is the InChIKey of methyl (4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is RESPHHIOKSFUHE-ATVHPVEESA-N. The full InChI is InChI=1S/C23H19ClFNO5/c1-4-31-22(28)14-8-10-15(11-9-14)26-13(2)20(23(29)30-3)17(21(26)27)12-16-18(24)6-5-7-19(16)25/h5-12H,4H2,1-3H3/b17-12-.
What are the key properties of methyl (4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
methyl (4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 443.86 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126030939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).