2-[(4Z)-1-(2-fluorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carbonyl]oxyethyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate

C42H37FN2O9 — CID 138617611

IUPAC2-[(4Z)-1-(2-fluorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carbonyl]oxyethyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate
SMILESCOc1cccc(/C=C2\C(=O)N(c3ccccc3F)C(C)=C2C(=O)OCCOC(=O)C2=C(C)N(c3ccc(C(C)C)cc3)C(=O)/C2=C\c2ccco2)c1O
InChIInChI=1S/C42H37FN2O9/c1-24(2)27-15-17-29(18-16-27)44-25(3)36(32(39(44)47)23-30-11-9-19-52-30)41(49)53-20-21-54-42(50)37-26(4)45(34-13-7-6-12-33(34)43)40(48)31(37)22-28-10-8-14-35(51-5)38(28)46/h6-19,22-24,46H,20-21H2,1-5H3/b31-22-,32-23-
InChIKeySXCLYAVOFWZFBE-MFOXLFKDSA-N
MW732.76 g/mol
LogP7.45
Rot. Bonds11

About 2-[(4Z)-1-(2-fluorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carbonyl]oxyethyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate

2-[(4Z)-1-(2-fluorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carbonyl]oxyethyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate (PubChem CID 138617611) has the molecular formula C42H37FN2O9 and a molecular weight of 732.76 g/mol. Its IUPAC name is 2-[(4Z)-1-(2-fluorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carbonyl]oxyethyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Name2-[(4Z)-1-(2-fluorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carbonyl]oxyethyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate
PubChem CID138617611
Molecular FormulaC42H37FN2O9
Molecular Weight732.76 g/mol
Exact Mass732.25
IUPAC Name2-[(4Z)-1-(2-fluorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carbonyl]oxyethyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate
SMILESCOc1cccc(/C=C2\C(=O)N(c3ccccc3F)C(C)=C2C(=O)OCCOC(=O)C2=C(C)N(c3ccc(C(C)C)cc3)C(=O)/C2=C\c2ccco2)c1O
InChIInChI=1S/C42H37FN2O9/c1-24(2)27-15-17-29(18-16-27)44-25(3)36(32(39(44)47)23-30-11-9-19-52-30)41(49)53-20-21-54-42(50)37-26(4)45(34-13-7-6-12-33(34)43)40(48)31(37)22-28-10-8-14-35(51-5)38(28)46/h6-19,22-24,46H,20-21H2,1-5H3/b31-22-,32-23-
InChIKeySXCLYAVOFWZFBE-MFOXLFKDSA-N
XLogP7.45
TPSA135.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.76
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(4Z)-1-(2-fluorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carbonyl]oxyethyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl (4Z)-1-(2-fluorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate
CID 126005877
ethyl 4-(furan-2-ylmethylidene)-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate
CID 3684395
methyl (4Z)-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrrole-3-carboxylate
CID 94833367
ethyl (4E)-1-(4-bromophenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate
CID 6979129
ethyl 1-(4-ethoxyphenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate
CID 4684363
methyl 1-(4-butylphenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate
CID 3944301
methyl (4Z)-1-(furan-2-ylmethyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 94847036
methyl 4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 1342995
ethyl 4-[(2-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate
CID 990116
methyl (4Z)-4-[(2-fluorophenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 39358441
methyl (4Z)-1-(3-chloro-4-methylphenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126028186
ethyl 1-(4-ethoxyphenyl)-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 1142017

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-1-(2-fluorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carbonyl]oxyethyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate?
The IUPAC name of 2-[(4Z)-1-(2-fluorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carbonyl]oxyethyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate (CID 138617611) is 2-[(4Z)-1-(2-fluorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carbonyl]oxyethyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate.
What is the SMILES notation for 2-[(4Z)-1-(2-fluorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carbonyl]oxyethyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate?
The canonical SMILES for 2-[(4Z)-1-(2-fluorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carbonyl]oxyethyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate is COc1cccc(/C=C2\C(=O)N(c3ccccc3F)C(C)=C2C(=O)OCCOC(=O)C2=C(C)N(c3ccc(C(C)C)cc3)C(=O)/C2=C\c2ccco2)c1O.
What is the InChIKey of 2-[(4Z)-1-(2-fluorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carbonyl]oxyethyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate?
The InChIKey is SXCLYAVOFWZFBE-MFOXLFKDSA-N. The full InChI is InChI=1S/C42H37FN2O9/c1-24(2)27-15-17-29(18-16-27)44-25(3)36(32(39(44)47)23-30-11-9-19-52-30)41(49)53-20-21-54-42(50)37-26(4)45(34-13-7-6-12-33(34)43)40(48)31(37)22-28-10-8-14-35(51-5)38(28)46/h6-19,22-24,46H,20-21H2,1-5H3/b31-22-,32-23-.
What are the key properties of 2-[(4Z)-1-(2-fluorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carbonyl]oxyethyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate?
2-[(4Z)-1-(2-fluorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carbonyl]oxyethyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate has a molecular weight of 732.76 g/mol, XLogP of 7.45, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-1-(2-fluorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carbonyl]oxyethyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 138617611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).