methyl 3-[5-formyl-2-[[5-formyl-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate

C21H26N2O6 — CID 11784402

IUPACmethyl 3-[5-formyl-2-[[5-formyl-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate
SMILESCOC(=O)CCc1c(Cc2[nH]c(C=O)c(C)c2CCC(=O)OC)[nH]c(C=O)c1C
InChIInChI=1S/C21H26N2O6/c1-12-14(5-7-20(26)28-3)16(22-18(12)10-24)9-17-15(6-8-21(27)29-4)13(2)19(11-25)23-17/h10-11,22-23H,5-9H2,1-4H3
InChIKeyIRPJSTPXJQDLMZ-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.39
Rot. Bonds10

About methyl 3-[5-formyl-2-[[5-formyl-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate

methyl 3-[5-formyl-2-[[5-formyl-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate (PubChem CID 11784402) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is methyl 3-[5-formyl-2-[[5-formyl-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-formyl-2-[[5-formyl-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate
PubChem CID11784402
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Namemethyl 3-[5-formyl-2-[[5-formyl-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate
SMILESCOC(=O)CCc1c(Cc2[nH]c(C=O)c(C)c2CCC(=O)OC)[nH]c(C=O)c1C
InChIInChI=1S/C21H26N2O6/c1-12-14(5-7-20(26)28-3)16(22-18(12)10-24)9-17-15(6-8-21(27)29-4)13(2)19(11-25)23-17/h10-11,22-23H,5-9H2,1-4H3
InChIKeyIRPJSTPXJQDLMZ-UHFFFAOYSA-N
XLogP2.39
TPSA118.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-formyl-2-[[5-formyl-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate?
The IUPAC name of methyl 3-[5-formyl-2-[[5-formyl-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate (CID 11784402) is methyl 3-[5-formyl-2-[[5-formyl-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[5-formyl-2-[[5-formyl-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate?
The canonical SMILES for methyl 3-[5-formyl-2-[[5-formyl-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate is COC(=O)CCc1c(Cc2[nH]c(C=O)c(C)c2CCC(=O)OC)[nH]c(C=O)c1C.
What is the InChIKey of methyl 3-[5-formyl-2-[[5-formyl-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate?
The InChIKey is IRPJSTPXJQDLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6/c1-12-14(5-7-20(26)28-3)16(22-18(12)10-24)9-17-15(6-8-21(27)29-4)13(2)19(11-25)23-17/h10-11,22-23H,5-9H2,1-4H3.
What are the key properties of methyl 3-[5-formyl-2-[[5-formyl-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate?
methyl 3-[5-formyl-2-[[5-formyl-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate has a molecular weight of 402.45 g/mol, XLogP of 2.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-formyl-2-[[5-formyl-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate is sourced from PubChem (CID 11784402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).