methyl (4Z)-1-(2-chlorophenyl)-4-(furan-3-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate;methyl (4Z)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate

C37H28ClF3N2O7S — CID 158246512

IUPACmethyl (4Z)-1-(2-chlorophenyl)-4-(furan-3-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate;methyl (4Z)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)/C1=C\c1cccs1.COC(=O)C1=C(C)N(c2ccccc2Cl)C(=O)/C1=C\c1ccoc1
InChIInChI=1S/C19H14F3NO3S.C18H14ClNO4/c1-11-16(18(25)26-2)15(10-14-7-4-8-27-14)17(24)23(11)13-6-3-5-12(9-13)19(20,21)22;1-11-16(18(22)23-2)13(9-12-7-8-24-10-12)17(21)20(11)15-6-4-3-5-14(15)19/h3-10H,1-2H3;3-10H,1-2H3/b15-10-;13-9-
InChIKeyGGEIHCNTJAECOH-WGNDNYRBSA-N
MW737.15 g/mol
LogP8.45
Rot. Bonds6

About methyl (4Z)-1-(2-chlorophenyl)-4-(furan-3-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate;methyl (4Z)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate

methyl (4Z)-1-(2-chlorophenyl)-4-(furan-3-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate;methyl (4Z)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate (PubChem CID 158246512) has the molecular formula C37H28ClF3N2O7S and a molecular weight of 737.15 g/mol. Its IUPAC name is methyl (4Z)-1-(2-chlorophenyl)-4-(furan-3-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate;methyl (4Z)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-1-(2-chlorophenyl)-4-(furan-3-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate;methyl (4Z)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
PubChem CID158246512
Molecular FormulaC37H28ClF3N2O7S
Molecular Weight737.15 g/mol
Exact Mass736.13
IUPAC Namemethyl (4Z)-1-(2-chlorophenyl)-4-(furan-3-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate;methyl (4Z)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)/C1=C\c1cccs1.COC(=O)C1=C(C)N(c2ccccc2Cl)C(=O)/C1=C\c1ccoc1
InChIInChI=1S/C19H14F3NO3S.C18H14ClNO4/c1-11-16(18(25)26-2)15(10-14-7-4-8-27-14)17(24)23(11)13-6-3-5-12(9-13)19(20,21)22;1-11-16(18(22)23-2)13(9-12-7-8-24-10-12)17(21)20(11)15-6-4-3-5-14(15)19/h3-10H,1-2H3;3-10H,1-2H3/b15-10-;13-9-
InChIKeyGGEIHCNTJAECOH-WGNDNYRBSA-N
XLogP8.45
TPSA106.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.15
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(2-chlorophenyl)-4-(furan-3-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate;methyl (4Z)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl (4Z)-4-[(2-chlorophenyl)methylidene]-2-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
CID 126031273
methyl (4Z)-1-(3,5-dichlorophenyl)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
CID 126024230
methyl (4E)-1-(2-chlorophenyl)-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 1311356
methyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
CID 126390223
methyl (4Z)-1-(2-chlorophenyl)-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 2176168
methyl (4Z)-4-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
CID 126081693
methyl (4Z)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
CID 126066930
methyl (4Z)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
CID 126387687
methyl (4Z)-1-(2-chlorophenyl)-4-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126060613
4-[[4-methoxycarbonyl-5-methyl-1-(3-methylphenyl)-2-oxopyrrol-3-ylidene]methyl]benzoic acid
CID 985145
4-[(Z)-[1-(3,4-dichlorophenyl)-4-methoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid
CID 94847015
methyl (4Z)-1-(3,5-dichlorophenyl)-4-[(3,4-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126022321

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-1-(2-chlorophenyl)-4-(furan-3-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate;methyl (4Z)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-1-(2-chlorophenyl)-4-(furan-3-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate;methyl (4Z)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate (CID 158246512) is methyl (4Z)-1-(2-chlorophenyl)-4-(furan-3-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate;methyl (4Z)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-1-(2-chlorophenyl)-4-(furan-3-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate;methyl (4Z)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-1-(2-chlorophenyl)-4-(furan-3-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate;methyl (4Z)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)/C1=C\c1cccs1.COC(=O)C1=C(C)N(c2ccccc2Cl)C(=O)/C1=C\c1ccoc1.
What is the InChIKey of methyl (4Z)-1-(2-chlorophenyl)-4-(furan-3-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate;methyl (4Z)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate?
The InChIKey is GGEIHCNTJAECOH-WGNDNYRBSA-N. The full InChI is InChI=1S/C19H14F3NO3S.C18H14ClNO4/c1-11-16(18(25)26-2)15(10-14-7-4-8-27-14)17(24)23(11)13-6-3-5-12(9-13)19(20,21)22;1-11-16(18(22)23-2)13(9-12-7-8-24-10-12)17(21)20(11)15-6-4-3-5-14(15)19/h3-10H,1-2H3;3-10H,1-2H3/b15-10-;13-9-.
What are the key properties of methyl (4Z)-1-(2-chlorophenyl)-4-(furan-3-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate;methyl (4Z)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate?
methyl (4Z)-1-(2-chlorophenyl)-4-(furan-3-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate;methyl (4Z)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate has a molecular weight of 737.15 g/mol, XLogP of 8.45, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-1-(2-chlorophenyl)-4-(furan-3-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate;methyl (4Z)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate is sourced from PubChem (CID 158246512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).