methyl 3-[(2Z)-5-[[(5E)-3-(2-chloroethyl)-5-[[4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-yl]methyl]-2-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate

C37H47ClN4O4 — CID 46222496

IUPACmethyl 3-[(2Z)-5-[[(5E)-3-(2-chloroethyl)-5-[[4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-yl]methyl]-2-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate
SMILESCCc1c(C)[nH]c(/C=C2\N=C(CC3=N/C(=C/c4[nH]c(C)c(CCC(=O)OC)c4C)C(C)=C3CCCl)C(C)=C2CCC(=O)OC)c1C
InChIInChI=1S/C37H47ClN4O4/c1-10-26-20(2)31(39-24(26)6)18-34-28(12-14-37(44)46-9)22(4)33(42-34)19-35-29(15-16-38)23(5)32(41-35)17-30-21(3)27(25(7)40-30)11-13-36(43)45-8/h17-18,39-40H,10-16,19H2,1-9H3/b32-17+,34-18-
InChIKeyADGICJQFKPXUEB-KPXWJWLQSA-N
MW647.26 g/mol
LogP8.14
Rot. Bonds13

About methyl 3-[(2Z)-5-[[(5E)-3-(2-chloroethyl)-5-[[4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-yl]methyl]-2-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate

methyl 3-[(2Z)-5-[[(5E)-3-(2-chloroethyl)-5-[[4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-yl]methyl]-2-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate (PubChem CID 46222496) has the molecular formula C37H47ClN4O4 and a molecular weight of 647.26 g/mol. Its IUPAC name is methyl 3-[(2Z)-5-[[(5E)-3-(2-chloroethyl)-5-[[4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-yl]methyl]-2-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2Z)-5-[[(5E)-3-(2-chloroethyl)-5-[[4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-yl]methyl]-2-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate
PubChem CID46222496
Molecular FormulaC37H47ClN4O4
Molecular Weight647.26 g/mol
Exact Mass646.33
IUPAC Namemethyl 3-[(2Z)-5-[[(5E)-3-(2-chloroethyl)-5-[[4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-yl]methyl]-2-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate
SMILESCCc1c(C)[nH]c(/C=C2\N=C(CC3=N/C(=C/c4[nH]c(C)c(CCC(=O)OC)c4C)C(C)=C3CCCl)C(C)=C2CCC(=O)OC)c1C
InChIInChI=1S/C37H47ClN4O4/c1-10-26-20(2)31(39-24(26)6)18-34-28(12-14-37(44)46-9)22(4)33(42-34)19-35-29(15-16-38)23(5)32(41-35)17-30-21(3)27(25(7)40-30)11-13-36(43)45-8/h17-18,39-40H,10-16,19H2,1-9H3/b32-17+,34-18-
InChIKeyADGICJQFKPXUEB-KPXWJWLQSA-N
XLogP8.14
TPSA108.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.26
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 3-[(2Z)-5-[[(5E)-3-(2-chloroethyl)-5-[[4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-yl]methyl]-2-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2Z)-5-[[(5E)-3-(2-chloroethyl)-5-[[4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-yl]methyl]-2-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate?
The IUPAC name of methyl 3-[(2Z)-5-[[(5E)-3-(2-chloroethyl)-5-[[4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-yl]methyl]-2-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate (CID 46222496) is methyl 3-[(2Z)-5-[[(5E)-3-(2-chloroethyl)-5-[[4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-yl]methyl]-2-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[(2Z)-5-[[(5E)-3-(2-chloroethyl)-5-[[4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-yl]methyl]-2-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate?
The canonical SMILES for methyl 3-[(2Z)-5-[[(5E)-3-(2-chloroethyl)-5-[[4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-yl]methyl]-2-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate is CCc1c(C)[nH]c(/C=C2\N=C(CC3=N/C(=C/c4[nH]c(C)c(CCC(=O)OC)c4C)C(C)=C3CCCl)C(C)=C2CCC(=O)OC)c1C.
What is the InChIKey of methyl 3-[(2Z)-5-[[(5E)-3-(2-chloroethyl)-5-[[4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-yl]methyl]-2-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate?
The InChIKey is ADGICJQFKPXUEB-KPXWJWLQSA-N. The full InChI is InChI=1S/C37H47ClN4O4/c1-10-26-20(2)31(39-24(26)6)18-34-28(12-14-37(44)46-9)22(4)33(42-34)19-35-29(15-16-38)23(5)32(41-35)17-30-21(3)27(25(7)40-30)11-13-36(43)45-8/h17-18,39-40H,10-16,19H2,1-9H3/b32-17+,34-18-.
What are the key properties of methyl 3-[(2Z)-5-[[(5E)-3-(2-chloroethyl)-5-[[4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-yl]methyl]-2-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate?
methyl 3-[(2Z)-5-[[(5E)-3-(2-chloroethyl)-5-[[4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-yl]methyl]-2-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate has a molecular weight of 647.26 g/mol, XLogP of 8.14, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2Z)-5-[[(5E)-3-(2-chloroethyl)-5-[[4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-yl]methyl]-2-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate is sourced from PubChem (CID 46222496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).