methyl (4Z)-1-cyclohexyl-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate

C22H28N2O3 — CID 5453048

IUPACmethyl (4Z)-1-cyclohexyl-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C2CCCCC2)C(=O)/C1=C\c1ccc(N(C)C)cc1
InChIInChI=1S/C22H28N2O3/c1-15-20(22(26)27-4)19(14-16-10-12-17(13-11-16)23(2)3)21(25)24(15)18-8-6-5-7-9-18/h10-14,18H,5-9H2,1-4H3/b19-14-
InChIKeyKPLITYCTXOOVOQ-RGEXLXHISA-N
MW368.48 g/mol
LogP3.76
Rot. Bonds4

About methyl (4Z)-1-cyclohexyl-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate

methyl (4Z)-1-cyclohexyl-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 5453048) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is methyl (4Z)-1-cyclohexyl-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-1-cyclohexyl-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID5453048
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Namemethyl (4Z)-1-cyclohexyl-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C2CCCCC2)C(=O)/C1=C\c1ccc(N(C)C)cc1
InChIInChI=1S/C22H28N2O3/c1-15-20(22(26)27-4)19(14-16-10-12-17(13-11-16)23(2)3)21(25)24(15)18-8-6-5-7-9-18/h10-14,18H,5-9H2,1-4H3/b19-14-
InChIKeyKPLITYCTXOOVOQ-RGEXLXHISA-N
XLogP3.76
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-1-cyclohexyl-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-1-cyclohexyl-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (CID 5453048) is methyl (4Z)-1-cyclohexyl-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-1-cyclohexyl-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-1-cyclohexyl-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(C2CCCCC2)C(=O)/C1=C\c1ccc(N(C)C)cc1.
What is the InChIKey of methyl (4Z)-1-cyclohexyl-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is KPLITYCTXOOVOQ-RGEXLXHISA-N. The full InChI is InChI=1S/C22H28N2O3/c1-15-20(22(26)27-4)19(14-16-10-12-17(13-11-16)23(2)3)21(25)24(15)18-8-6-5-7-9-18/h10-14,18H,5-9H2,1-4H3/b19-14-.
What are the key properties of methyl (4Z)-1-cyclohexyl-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
methyl (4Z)-1-cyclohexyl-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 368.48 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-1-cyclohexyl-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 5453048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).