ethyl (5E)-4-[(3,4-dichlorophenyl)methyl]-5-[[3-[(3,4-dichlorophenyl)methyl]-4-ethoxycarbonyl-5-phenyl-1H-pyrrol-2-yl]methylidene]-2-phenylpyrrole-3-carboxylate

C41H32Cl4N2O4 — CID 6236395

IUPACethyl (5E)-4-[(3,4-dichlorophenyl)methyl]-5-[[3-[(3,4-dichlorophenyl)methyl]-4-ethoxycarbonyl-5-phenyl-1H-pyrrol-2-yl]methylidene]-2-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(Cc2ccc(Cl)c(Cl)c2)/C(=C\c2[nH]c(-c3ccccc3)c(C(=O)OCC)c2Cc2ccc(Cl)c(Cl)c2)N=C1c1ccccc1
InChIInChI=1S/C41H32Cl4N2O4/c1-3-50-40(48)36-28(19-24-15-17-30(42)32(44)21-24)34(46-38(36)26-11-7-5-8-12-26)23-35-29(20-25-16-18-31(43)33(45)22-25)37(41(49)51-4-2)39(47-35)27-13-9-6-10-14-27/h5-18,21-23,46H,3-4,19-20H2,1-2H3/b35-23+
InChIKeyBJLJEFKWVYLBNT-QCFMCPCVSA-N
MW758.53 g/mol
LogP11.01
Rot. Bonds11

About ethyl (5E)-4-[(3,4-dichlorophenyl)methyl]-5-[[3-[(3,4-dichlorophenyl)methyl]-4-ethoxycarbonyl-5-phenyl-1H-pyrrol-2-yl]methylidene]-2-phenylpyrrole-3-carboxylate

ethyl (5E)-4-[(3,4-dichlorophenyl)methyl]-5-[[3-[(3,4-dichlorophenyl)methyl]-4-ethoxycarbonyl-5-phenyl-1H-pyrrol-2-yl]methylidene]-2-phenylpyrrole-3-carboxylate (PubChem CID 6236395) has the molecular formula C41H32Cl4N2O4 and a molecular weight of 758.53 g/mol. Its IUPAC name is ethyl (5E)-4-[(3,4-dichlorophenyl)methyl]-5-[[3-[(3,4-dichlorophenyl)methyl]-4-ethoxycarbonyl-5-phenyl-1H-pyrrol-2-yl]methylidene]-2-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (5E)-4-[(3,4-dichlorophenyl)methyl]-5-[[3-[(3,4-dichlorophenyl)methyl]-4-ethoxycarbonyl-5-phenyl-1H-pyrrol-2-yl]methylidene]-2-phenylpyrrole-3-carboxylate
PubChem CID6236395
Molecular FormulaC41H32Cl4N2O4
Molecular Weight758.53 g/mol
Exact Mass756.11
IUPAC Nameethyl (5E)-4-[(3,4-dichlorophenyl)methyl]-5-[[3-[(3,4-dichlorophenyl)methyl]-4-ethoxycarbonyl-5-phenyl-1H-pyrrol-2-yl]methylidene]-2-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(Cc2ccc(Cl)c(Cl)c2)/C(=C\c2[nH]c(-c3ccccc3)c(C(=O)OCC)c2Cc2ccc(Cl)c(Cl)c2)N=C1c1ccccc1
InChIInChI=1S/C41H32Cl4N2O4/c1-3-50-40(48)36-28(19-24-15-17-30(42)32(44)21-24)34(46-38(36)26-11-7-5-8-12-26)23-35-29(20-25-16-18-31(43)33(45)22-25)37(41(49)51-4-2)39(47-35)27-13-9-6-10-14-27/h5-18,21-23,46H,3-4,19-20H2,1-2H3/b35-23+
InChIKeyBJLJEFKWVYLBNT-QCFMCPCVSA-N
XLogP11.01
TPSA80.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.53
LogP ≤ 511.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (5E)-4-[(3,4-dichlorophenyl)methyl]-5-[[3-[(3,4-dichlorophenyl)methyl]-4-ethoxycarbonyl-5-phenyl-1H-pyrrol-2-yl]methylidene]-2-phenylpyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (5E)-4-[(3,4-dichlorophenyl)methyl]-5-[[3-[(3,4-dichlorophenyl)methyl]-4-ethoxycarbonyl-5-phenyl-1H-pyrrol-2-yl]methylidene]-2-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl (5E)-4-[(3,4-dichlorophenyl)methyl]-5-[[3-[(3,4-dichlorophenyl)methyl]-4-ethoxycarbonyl-5-phenyl-1H-pyrrol-2-yl]methylidene]-2-phenylpyrrole-3-carboxylate (CID 6236395) is ethyl (5E)-4-[(3,4-dichlorophenyl)methyl]-5-[[3-[(3,4-dichlorophenyl)methyl]-4-ethoxycarbonyl-5-phenyl-1H-pyrrol-2-yl]methylidene]-2-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl (5E)-4-[(3,4-dichlorophenyl)methyl]-5-[[3-[(3,4-dichlorophenyl)methyl]-4-ethoxycarbonyl-5-phenyl-1H-pyrrol-2-yl]methylidene]-2-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl (5E)-4-[(3,4-dichlorophenyl)methyl]-5-[[3-[(3,4-dichlorophenyl)methyl]-4-ethoxycarbonyl-5-phenyl-1H-pyrrol-2-yl]methylidene]-2-phenylpyrrole-3-carboxylate is CCOC(=O)C1=C(Cc2ccc(Cl)c(Cl)c2)/C(=C\c2[nH]c(-c3ccccc3)c(C(=O)OCC)c2Cc2ccc(Cl)c(Cl)c2)N=C1c1ccccc1.
What is the InChIKey of ethyl (5E)-4-[(3,4-dichlorophenyl)methyl]-5-[[3-[(3,4-dichlorophenyl)methyl]-4-ethoxycarbonyl-5-phenyl-1H-pyrrol-2-yl]methylidene]-2-phenylpyrrole-3-carboxylate?
The InChIKey is BJLJEFKWVYLBNT-QCFMCPCVSA-N. The full InChI is InChI=1S/C41H32Cl4N2O4/c1-3-50-40(48)36-28(19-24-15-17-30(42)32(44)21-24)34(46-38(36)26-11-7-5-8-12-26)23-35-29(20-25-16-18-31(43)33(45)22-25)37(41(49)51-4-2)39(47-35)27-13-9-6-10-14-27/h5-18,21-23,46H,3-4,19-20H2,1-2H3/b35-23+.
What are the key properties of ethyl (5E)-4-[(3,4-dichlorophenyl)methyl]-5-[[3-[(3,4-dichlorophenyl)methyl]-4-ethoxycarbonyl-5-phenyl-1H-pyrrol-2-yl]methylidene]-2-phenylpyrrole-3-carboxylate?
ethyl (5E)-4-[(3,4-dichlorophenyl)methyl]-5-[[3-[(3,4-dichlorophenyl)methyl]-4-ethoxycarbonyl-5-phenyl-1H-pyrrol-2-yl]methylidene]-2-phenylpyrrole-3-carboxylate has a molecular weight of 758.53 g/mol, XLogP of 11.01, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E)-4-[(3,4-dichlorophenyl)methyl]-5-[[3-[(3,4-dichlorophenyl)methyl]-4-ethoxycarbonyl-5-phenyl-1H-pyrrol-2-yl]methylidene]-2-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 6236395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).