methyl 3-[2-[[5-[(3,4-diethylpyrrol-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3,4-diethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate

C37H48N4O4 — CID 90804853

About methyl 3-[2-[[5-[(3,4-diethylpyrrol-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3,4-diethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate

methyl 3-[2-[[5-[(3,4-diethylpyrrol-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3,4-diethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate (PubChem CID 90804853) has the molecular formula C37H48N4O4 and a molecular weight of 612.82 g/mol. Its IUPAC name is methyl 3-[2-[[5-[(3,4-diethylpyrrol-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3,4-diethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-[[5-[(3,4-diethylpyrrol-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3,4-diethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate
• PubChem CID: 90804853
• Molecular Formula: C37H48N4O4
• Molecular Weight: 612.82 g/mol
• Exact Mass: 612.37
• IUPAC Name: methyl 3-[2-[[5-[(3,4-diethylpyrrol-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3,4-diethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate
• SMILES: CCC1=C(CC)C(=Cc2[nH]c(C=c3[nH]c(=Cc4[nH]cc(CC)c4CC)c(C)c3CCC(=O)OC)c(CCC(=O)OC)c2C)N=C1
• InChI: InChI=1S/C37H48N4O4/c1-9-24-20-38-32(26(24)11-3)17-30-22(5)28(13-15-36(42)44-7)34(40-30)19-35-29(14-16-37(43)45-8)23(6)31(41-35)18-33-27(12-4)25(10-2)21-39-33/h17-21,38,40-41H,9-16H2,1-8H3
• InChIKey: UCAGSKAJXIBVTC-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 112.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.82
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[5-[(3,4-diethylpyrrol-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3,4-diethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate?

The IUPAC name of methyl 3-[2-[[5-[(3,4-diethylpyrrol-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3,4-diethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate (CID 90804853) is methyl 3-[2-[[5-[(3,4-diethylpyrrol-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3,4-diethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate.

What is the SMILES notation for methyl 3-[2-[[5-[(3,4-diethylpyrrol-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3,4-diethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate?

The canonical SMILES for methyl 3-[2-[[5-[(3,4-diethylpyrrol-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3,4-diethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate is CCC1=C(CC)C(=Cc2[nH]c(C=c3[nH]c(=Cc4[nH]cc(CC)c4CC)c(C)c3CCC(=O)OC)c(CCC(=O)OC)c2C)N=C1.

What is the InChIKey of methyl 3-[2-[[5-[(3,4-diethylpyrrol-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3,4-diethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate?

The InChIKey is UCAGSKAJXIBVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N4O4/c1-9-24-20-38-32(26(24)11-3)17-30-22(5)28(13-15-36(42)44-7)34(40-30)19-35-29(14-16-37(43)45-8)23(6)31(41-35)18-33-27(12-4)25(10-2)21-39-33/h17-21,38,40-41H,9-16H2,1-8H3.

What are the key properties of methyl 3-[2-[[5-[(3,4-diethylpyrrol-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3,4-diethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate?

methyl 3-[2-[[5-[(3,4-diethylpyrrol-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3,4-diethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate has a molecular weight of 612.82 g/mol, XLogP of 5.82, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[[5-[(3,4-diethylpyrrol-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3,4-diethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate is sourced from PubChem (CID 90804853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).