methyl (4Z)-1-[(2S)-butan-2-yl]-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate

C18H20ClNO3 — CID 126022883

IUPACmethyl (4Z)-1-[(2S)-butan-2-yl]-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCC[C@H](C)N1C(=O)/C(=C\c2ccc(Cl)cc2)C(C(=O)OC)=C1C
InChIInChI=1S/C18H20ClNO3/c1-5-11(2)20-12(3)16(18(22)23-4)15(17(20)21)10-13-6-8-14(19)9-7-13/h6-11H,5H2,1-4H3/b15-10-/t11-/m0/s1
InChIKeyTTYNREQMRBNNHC-SAIXKJTDSA-N
MW333.81 g/mol
LogP3.81
Rot. Bonds4

About methyl (4Z)-1-[(2S)-butan-2-yl]-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate

methyl (4Z)-1-[(2S)-butan-2-yl]-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 126022883) has the molecular formula C18H20ClNO3 and a molecular weight of 333.81 g/mol. Its IUPAC name is methyl (4Z)-1-[(2S)-butan-2-yl]-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-1-[(2S)-butan-2-yl]-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID126022883
Molecular FormulaC18H20ClNO3
Molecular Weight333.81 g/mol
Exact Mass333.11
IUPAC Namemethyl (4Z)-1-[(2S)-butan-2-yl]-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCC[C@H](C)N1C(=O)/C(=C\c2ccc(Cl)cc2)C(C(=O)OC)=C1C
InChIInChI=1S/C18H20ClNO3/c1-5-11(2)20-12(3)16(18(22)23-4)15(17(20)21)10-13-6-8-14(19)9-7-13/h6-11H,5H2,1-4H3/b15-10-/t11-/m0/s1
InChIKeyTTYNREQMRBNNHC-SAIXKJTDSA-N
XLogP3.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.81
LogP ≤ 53.81
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)-1-[(2S)-butan-2-yl]-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
CID 6002099
methyl 4-[(4-chlorophenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate
CID 885248
methyl (4Z)-1-(4-chlorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate
CID 126008556
methyl 2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
CID 702783
methyl (4Z)-4-[(4-chlorophenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 94847053
methyl (4Z)-4-[(4-chlorophenyl)methylidene]-1-cyclopentyl-2-methyl-5-oxopyrrole-3-carboxylate
CID 5426002
methyl (4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
CID 6139231
methyl (4Z)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxo-1-(1-phenylethyl)pyrrole-3-carboxylate
CID 21212401
methyl (4Z)-1-(3,5-dichlorophenyl)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126066673
methyl 4-[(4-bromophenyl)methylidene]-2-methyl-5-oxo-1-(1-phenylethyl)pyrrole-3-carboxylate
CID 3355994
methyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
CID 126390223
methyl (4Z)-1-ethyl-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 21229423

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-1-[(2S)-butan-2-yl]-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-1-[(2S)-butan-2-yl]-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (CID 126022883) is methyl (4Z)-1-[(2S)-butan-2-yl]-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-1-[(2S)-butan-2-yl]-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-1-[(2S)-butan-2-yl]-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is CC[C@H](C)N1C(=O)/C(=C\c2ccc(Cl)cc2)C(C(=O)OC)=C1C.
What is the InChIKey of methyl (4Z)-1-[(2S)-butan-2-yl]-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is TTYNREQMRBNNHC-SAIXKJTDSA-N. The full InChI is InChI=1S/C18H20ClNO3/c1-5-11(2)20-12(3)16(18(22)23-4)15(17(20)21)10-13-6-8-14(19)9-7-13/h6-11H,5H2,1-4H3/b15-10-/t11-/m0/s1.
What are the key properties of methyl (4Z)-1-[(2S)-butan-2-yl]-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
methyl (4Z)-1-[(2S)-butan-2-yl]-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 333.81 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-1-[(2S)-butan-2-yl]-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126022883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).