ethyl (4Z)-1-butyl-4-[[4-[(Z)-[4-ethoxycarbonyl-1-(2-methylprop-2-enyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]phenyl]methylidene]-5-oxo-2-phenylpyrrole-3-carboxylate

C42H42N2O6 — CID 58755464

IUPACethyl (4Z)-1-butyl-4-[[4-[(Z)-[4-ethoxycarbonyl-1-(2-methylprop-2-enyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]phenyl]methylidene]-5-oxo-2-phenylpyrrole-3-carboxylate
SMILESC=C(C)CN1C(=O)/C(=C\c2ccc(/C=C3\C(=O)N(CCCC)C(c4ccccc4)=C3C(=O)OCC)cc2)C(C(=O)OCC)=C1c1ccccc1
InChIInChI=1S/C42H42N2O6/c1-6-9-24-43-37(31-16-12-10-13-17-31)35(41(47)49-7-2)33(39(43)45)25-29-20-22-30(23-21-29)26-34-36(42(48)50-8-3)38(32-18-14-11-15-19-32)44(40(34)46)27-28(4)5/h10-23,25-26H,4,6-9,24,27H2,1-3,5H3/b33-25-,34-26-
InChIKeyUVVKWYSTAQCAPR-LYWFMZLMSA-N
MW670.81 g/mol
LogP7.46
Rot. Bonds13

About ethyl (4Z)-1-butyl-4-[[4-[(Z)-[4-ethoxycarbonyl-1-(2-methylprop-2-enyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]phenyl]methylidene]-5-oxo-2-phenylpyrrole-3-carboxylate

ethyl (4Z)-1-butyl-4-[[4-[(Z)-[4-ethoxycarbonyl-1-(2-methylprop-2-enyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]phenyl]methylidene]-5-oxo-2-phenylpyrrole-3-carboxylate (PubChem CID 58755464) has the molecular formula C42H42N2O6 and a molecular weight of 670.81 g/mol. Its IUPAC name is ethyl (4Z)-1-butyl-4-[[4-[(Z)-[4-ethoxycarbonyl-1-(2-methylprop-2-enyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]phenyl]methylidene]-5-oxo-2-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (4Z)-1-butyl-4-[[4-[(Z)-[4-ethoxycarbonyl-1-(2-methylprop-2-enyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]phenyl]methylidene]-5-oxo-2-phenylpyrrole-3-carboxylate
PubChem CID58755464
Molecular FormulaC42H42N2O6
Molecular Weight670.81 g/mol
Exact Mass670.30
IUPAC Nameethyl (4Z)-1-butyl-4-[[4-[(Z)-[4-ethoxycarbonyl-1-(2-methylprop-2-enyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]phenyl]methylidene]-5-oxo-2-phenylpyrrole-3-carboxylate
SMILESC=C(C)CN1C(=O)/C(=C\c2ccc(/C=C3\C(=O)N(CCCC)C(c4ccccc4)=C3C(=O)OCC)cc2)C(C(=O)OCC)=C1c1ccccc1
InChIInChI=1S/C42H42N2O6/c1-6-9-24-43-37(31-16-12-10-13-17-31)35(41(47)49-7-2)33(39(43)45)25-29-20-22-30(23-21-29)26-34-36(42(48)50-8-3)38(32-18-14-11-15-19-32)44(40(34)46)27-28(4)5/h10-23,25-26H,4,6-9,24,27H2,1-3,5H3/b33-25-,34-26-
InChIKeyUVVKWYSTAQCAPR-LYWFMZLMSA-N
XLogP7.46
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.81
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (4Z)-1-butyl-4-[[4-[(Z)-[4-ethoxycarbonyl-1-(2-methylprop-2-enyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]phenyl]methylidene]-5-oxo-2-phenylpyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 1-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate
CID 132534436
ethyl (4Z)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 21373560
ethyl (4Z)-2-methyl-5-oxo-1-(2-phenylethyl)-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate
CID 21373547
ethyl 4-[(4-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
CID 2874975
ethyl (4Z)-4-[(4-hydroxyphenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126006774
ethyl 2-methyl-4-[(4-methylphenyl)methylidene]-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
CID 684432
ethyl (4Z)-1-(2-methoxyethyl)-2-methyl-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 2269562
ethyl (4Z)-1-(2-methoxyethyl)-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 126009514
ethyl (4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 21373571
methyl (4Z)-1-butyl-4-[(3-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126208151
ethyl 2-[[1,3-dibutyl-4,6-dioxo-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-diazinan-2-ylidene]amino]benzoate
CID 58587358
ethyl (4Z)-4-[(4-tert-butylphenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
CID 98073546

Frequently Asked Questions

What is the IUPAC name of ethyl (4Z)-1-butyl-4-[[4-[(Z)-[4-ethoxycarbonyl-1-(2-methylprop-2-enyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]phenyl]methylidene]-5-oxo-2-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl (4Z)-1-butyl-4-[[4-[(Z)-[4-ethoxycarbonyl-1-(2-methylprop-2-enyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]phenyl]methylidene]-5-oxo-2-phenylpyrrole-3-carboxylate (CID 58755464) is ethyl (4Z)-1-butyl-4-[[4-[(Z)-[4-ethoxycarbonyl-1-(2-methylprop-2-enyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]phenyl]methylidene]-5-oxo-2-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl (4Z)-1-butyl-4-[[4-[(Z)-[4-ethoxycarbonyl-1-(2-methylprop-2-enyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]phenyl]methylidene]-5-oxo-2-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl (4Z)-1-butyl-4-[[4-[(Z)-[4-ethoxycarbonyl-1-(2-methylprop-2-enyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]phenyl]methylidene]-5-oxo-2-phenylpyrrole-3-carboxylate is C=C(C)CN1C(=O)/C(=C\c2ccc(/C=C3\C(=O)N(CCCC)C(c4ccccc4)=C3C(=O)OCC)cc2)C(C(=O)OCC)=C1c1ccccc1.
What is the InChIKey of ethyl (4Z)-1-butyl-4-[[4-[(Z)-[4-ethoxycarbonyl-1-(2-methylprop-2-enyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]phenyl]methylidene]-5-oxo-2-phenylpyrrole-3-carboxylate?
The InChIKey is UVVKWYSTAQCAPR-LYWFMZLMSA-N. The full InChI is InChI=1S/C42H42N2O6/c1-6-9-24-43-37(31-16-12-10-13-17-31)35(41(47)49-7-2)33(39(43)45)25-29-20-22-30(23-21-29)26-34-36(42(48)50-8-3)38(32-18-14-11-15-19-32)44(40(34)46)27-28(4)5/h10-23,25-26H,4,6-9,24,27H2,1-3,5H3/b33-25-,34-26-.
What are the key properties of ethyl (4Z)-1-butyl-4-[[4-[(Z)-[4-ethoxycarbonyl-1-(2-methylprop-2-enyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]phenyl]methylidene]-5-oxo-2-phenylpyrrole-3-carboxylate?
ethyl (4Z)-1-butyl-4-[[4-[(Z)-[4-ethoxycarbonyl-1-(2-methylprop-2-enyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]phenyl]methylidene]-5-oxo-2-phenylpyrrole-3-carboxylate has a molecular weight of 670.81 g/mol, XLogP of 7.46, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4Z)-1-butyl-4-[[4-[(Z)-[4-ethoxycarbonyl-1-(2-methylprop-2-enyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]phenyl]methylidene]-5-oxo-2-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 58755464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).