4-[[1-(4-chlorophenyl)-4-ethoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid

C22H18ClNO5 — CID 3781826

IUPAC4-[[1-(4-chlorophenyl)-4-ethoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid
SMILESCCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H18ClNO5/c1-3-29-22(28)19-13(2)24(17-10-8-16(23)9-11-17)20(25)18(19)12-14-4-6-15(7-5-14)21(26)27/h4-12H,3H2,1-2H3,(H,26,27)
InChIKeyGPNXJSYEARGESD-UHFFFAOYSA-N
MW411.84 g/mol
LogP4.31
Rot. Bonds5

About 4-[[1-(4-chlorophenyl)-4-ethoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid

4-[[1-(4-chlorophenyl)-4-ethoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid (PubChem CID 3781826) has the molecular formula C22H18ClNO5 and a molecular weight of 411.84 g/mol. Its IUPAC name is 4-[[1-(4-chlorophenyl)-4-ethoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(4-chlorophenyl)-4-ethoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid
PubChem CID3781826
Molecular FormulaC22H18ClNO5
Molecular Weight411.84 g/mol
Exact Mass411.09
IUPAC Name4-[[1-(4-chlorophenyl)-4-ethoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid
SMILESCCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H18ClNO5/c1-3-29-22(28)19-13(2)24(17-10-8-16(23)9-11-17)20(25)18(19)12-14-4-6-15(7-5-14)21(26)27/h4-12H,3H2,1-2H3,(H,26,27)
InChIKeyGPNXJSYEARGESD-UHFFFAOYSA-N
XLogP4.31
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.84
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[(4-chlorophenyl)methylidene]-1-(4-ethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 3800522
methyl 1-(4-ethoxycarbonylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 4601228
ethyl 1-(4-bromophenyl)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 1274827
4-[(Z)-[1-(3,4-dichlorophenyl)-4-methoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid
CID 94847015
methyl (4Z)-4-[(3-chlorophenyl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 21230250
ethyl (4Z)-4-[(4-ethylphenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126058223
ethyl 1-(3,4-dimethylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 1100940
methyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
CID 126390223
methyl (4Z)-1-(4-chlorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate
CID 126008556
methyl 4-[(4-ethoxyphenyl)methylidene]-1-(4-methoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 4590406
ethyl 1-(4-methoxyphenyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 1331202
ethyl (4Z)-1-(4-methoxyphenyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 2301124

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-chlorophenyl)-4-ethoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[[1-(4-chlorophenyl)-4-ethoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid (CID 3781826) is 4-[[1-(4-chlorophenyl)-4-ethoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-(4-chlorophenyl)-4-ethoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[[1-(4-chlorophenyl)-4-ethoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid is CCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[1-(4-chlorophenyl)-4-ethoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid?
The InChIKey is GPNXJSYEARGESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO5/c1-3-29-22(28)19-13(2)24(17-10-8-16(23)9-11-17)20(25)18(19)12-14-4-6-15(7-5-14)21(26)27/h4-12H,3H2,1-2H3,(H,26,27).
What are the key properties of 4-[[1-(4-chlorophenyl)-4-ethoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid?
4-[[1-(4-chlorophenyl)-4-ethoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid has a molecular weight of 411.84 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-chlorophenyl)-4-ethoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid is sourced from PubChem (CID 3781826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).