methyl (4Z)-4-[(2-chlorophenyl)methylidene]-2-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrole-3-carboxylate

C22H20ClNO3 — CID 126009562

IUPACmethyl (4Z)-4-[(2-chlorophenyl)methylidene]-2-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N([C@@H](C)c2ccccc2)C(=O)/C1=C\c1ccccc1Cl
InChIInChI=1S/C22H20ClNO3/c1-14(16-9-5-4-6-10-16)24-15(2)20(22(26)27-3)18(21(24)25)13-17-11-7-8-12-19(17)23/h4-14H,1-3H3/b18-13-/t14-/m0/s1
InChIKeyXMLQGUNGOZQKMF-RVAQLADHSA-N
MW381.86 g/mol
LogP4.77
Rot. Bonds4

About methyl (4Z)-4-[(2-chlorophenyl)methylidene]-2-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrole-3-carboxylate

methyl (4Z)-4-[(2-chlorophenyl)methylidene]-2-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrole-3-carboxylate (PubChem CID 126009562) has the molecular formula C22H20ClNO3 and a molecular weight of 381.86 g/mol. Its IUPAC name is methyl (4Z)-4-[(2-chlorophenyl)methylidene]-2-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-4-[(2-chlorophenyl)methylidene]-2-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrole-3-carboxylate
PubChem CID126009562
Molecular FormulaC22H20ClNO3
Molecular Weight381.86 g/mol
Exact Mass381.11
IUPAC Namemethyl (4Z)-4-[(2-chlorophenyl)methylidene]-2-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N([C@@H](C)c2ccccc2)C(=O)/C1=C\c1ccccc1Cl
InChIInChI=1S/C22H20ClNO3/c1-14(16-9-5-4-6-10-16)24-15(2)20(22(26)27-3)18(21(24)25)13-17-11-7-8-12-19(17)23/h4-14H,1-3H3/b18-13-/t14-/m0/s1
InChIKeyXMLQGUNGOZQKMF-RVAQLADHSA-N
XLogP4.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (4Z)-4-[(2-chlorophenyl)methylidene]-2-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl (4Z)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxo-1-(1-phenylethyl)pyrrole-3-carboxylate
CID 21212401
methyl (4Z)-4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrole-3-carboxylate
CID 1018637
methyl 4-[(4-bromophenyl)methylidene]-2-methyl-5-oxo-1-(1-phenylethyl)pyrrole-3-carboxylate
CID 3355994
methyl 4-[(2,3-dichlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
CID 4528659
methyl (4Z)-4-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrole-3-carboxylate
CID 126024025
methyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrole-3-carboxylate
CID 34363735
methyl 4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-5-oxo-1-(1-phenylethyl)pyrrole-3-carboxylate
CID 3598969
methyl (4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
CID 6139231
methyl 4-[(2-chlorophenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
CID 884888
methyl (4Z)-4-[(2-chloro-5-nitrophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
CID 21373291
methyl (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
CID 94863448
methyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
CID 6002099

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-4-[(2-chlorophenyl)methylidene]-2-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-4-[(2-chlorophenyl)methylidene]-2-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrole-3-carboxylate (CID 126009562) is methyl (4Z)-4-[(2-chlorophenyl)methylidene]-2-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-4-[(2-chlorophenyl)methylidene]-2-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-4-[(2-chlorophenyl)methylidene]-2-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrole-3-carboxylate is COC(=O)C1=C(C)N([C@@H](C)c2ccccc2)C(=O)/C1=C\c1ccccc1Cl.
What is the InChIKey of methyl (4Z)-4-[(2-chlorophenyl)methylidene]-2-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrole-3-carboxylate?
The InChIKey is XMLQGUNGOZQKMF-RVAQLADHSA-N. The full InChI is InChI=1S/C22H20ClNO3/c1-14(16-9-5-4-6-10-16)24-15(2)20(22(26)27-3)18(21(24)25)13-17-11-7-8-12-19(17)23/h4-14H,1-3H3/b18-13-/t14-/m0/s1.
What are the key properties of methyl (4Z)-4-[(2-chlorophenyl)methylidene]-2-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrole-3-carboxylate?
methyl (4Z)-4-[(2-chlorophenyl)methylidene]-2-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrole-3-carboxylate has a molecular weight of 381.86 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-[(2-chlorophenyl)methylidene]-2-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrole-3-carboxylate is sourced from PubChem (CID 126009562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).