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

C23H22ClNO3 — CID 126008556

IUPACmethyl (4Z)-1-(4-chlorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(C(C)C)cc1
InChIInChI=1S/C23H22ClNO3/c1-14(2)17-7-5-16(6-8-17)13-20-21(23(27)28-4)15(3)25(22(20)26)19-11-9-18(24)10-12-19/h5-14H,1-4H3/b20-13-
InChIKeyRDGVOEZODRFTLG-MOSHPQCFSA-N
MW395.89 g/mol
LogP5.34
Rot. Bonds4

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

methyl (4Z)-1-(4-chlorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate (PubChem CID 126008556) has the molecular formula C23H22ClNO3 and a molecular weight of 395.89 g/mol. Its IUPAC name is methyl (4Z)-1-(4-chlorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-1-(4-chlorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate
PubChem CID126008556
Molecular FormulaC23H22ClNO3
Molecular Weight395.89 g/mol
Exact Mass395.13
IUPAC Namemethyl (4Z)-1-(4-chlorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(C(C)C)cc1
InChIInChI=1S/C23H22ClNO3/c1-14(2)17-7-5-16(6-8-17)13-20-21(23(27)28-4)15(3)25(22(20)26)19-11-9-18(24)10-12-19/h5-14H,1-4H3/b20-13-
InChIKeyRDGVOEZODRFTLG-MOSHPQCFSA-N
XLogP5.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.89
LogP ≤ 55.34
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'}

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Related Compounds

methyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
CID 126390223
methyl (4Z)-1-(2-fluorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate
CID 126005877
methyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
CID 6002099
methyl (4Z)-1-(3,5-dichlorophenyl)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126024864
methyl (4Z)-2-methyl-5-oxo-4-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylidene]-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate
CID 126006019
methyl 4-[(4-chlorophenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate
CID 885248
methyl (4Z)-1-(3,5-dichlorophenyl)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126066673
methyl (4Z)-1-(3,5-dichlorophenyl)-4-[(3,4-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126022321
methyl (4Z)-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrrole-3-carboxylate
CID 94833367
methyl (4Z)-1-(3,5-dichlorophenyl)-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 126030395
methyl (4Z)-1-(3,4-dichlorophenyl)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126002629
methyl (4E)-4-[[5-[[(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate
CID 126020959

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-1-(4-chlorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-1-(4-chlorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate (CID 126008556) is methyl (4Z)-1-(4-chlorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-1-(4-chlorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-1-(4-chlorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(C(C)C)cc1.
What is the InChIKey of methyl (4Z)-1-(4-chlorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate?
The InChIKey is RDGVOEZODRFTLG-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H22ClNO3/c1-14(2)17-7-5-16(6-8-17)13-20-21(23(27)28-4)15(3)25(22(20)26)19-11-9-18(24)10-12-19/h5-14H,1-4H3/b20-13-.
What are the key properties of methyl (4Z)-1-(4-chlorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate?
methyl (4Z)-1-(4-chlorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate has a molecular weight of 395.89 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-1-(4-chlorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate is sourced from PubChem (CID 126008556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).