ethyl 5-[[5-ethoxycarbonyl-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate

C25H34N2O8 — CID 2894050

IUPACethyl 5-[[5-ethoxycarbonyl-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(Cc2[nH]c(C(=O)OCC)c(C)c2CCC(=O)OC)c(CCC(=O)OC)c1C
InChIInChI=1S/C25H34N2O8/c1-7-34-24(30)22-14(3)16(9-11-20(28)32-5)18(26-22)13-19-17(10-12-21(29)33-6)15(4)23(27-19)25(31)35-8-2/h26-27H,7-13H2,1-6H3
InChIKeyREEDNUVIUHVDDH-UHFFFAOYSA-N
MW490.55 g/mol
LogP3.12
Rot. Bonds12

About ethyl 5-[[5-ethoxycarbonyl-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate

ethyl 5-[[5-ethoxycarbonyl-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate (PubChem CID 2894050) has the molecular formula C25H34N2O8 and a molecular weight of 490.55 g/mol. Its IUPAC name is ethyl 5-[[5-ethoxycarbonyl-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[5-ethoxycarbonyl-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate
PubChem CID2894050
Molecular FormulaC25H34N2O8
Molecular Weight490.55 g/mol
Exact Mass490.23
IUPAC Nameethyl 5-[[5-ethoxycarbonyl-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(Cc2[nH]c(C(=O)OCC)c(C)c2CCC(=O)OC)c(CCC(=O)OC)c1C
InChIInChI=1S/C25H34N2O8/c1-7-34-24(30)22-14(3)16(9-11-20(28)32-5)18(26-22)13-19-17(10-12-21(29)33-6)15(4)23(27-19)25(31)35-8-2/h26-27H,7-13H2,1-6H3
InChIKeyREEDNUVIUHVDDH-UHFFFAOYSA-N
XLogP3.12
TPSA136.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 5-[[5-ethoxycarbonyl-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[5-ethoxycarbonyl-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-[[5-ethoxycarbonyl-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate (CID 2894050) is ethyl 5-[[5-ethoxycarbonyl-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-[[5-ethoxycarbonyl-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-[[5-ethoxycarbonyl-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(Cc2[nH]c(C(=O)OCC)c(C)c2CCC(=O)OC)c(CCC(=O)OC)c1C.
What is the InChIKey of ethyl 5-[[5-ethoxycarbonyl-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is REEDNUVIUHVDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O8/c1-7-34-24(30)22-14(3)16(9-11-20(28)32-5)18(26-22)13-19-17(10-12-21(29)33-6)15(4)23(27-19)25(31)35-8-2/h26-27H,7-13H2,1-6H3.
What are the key properties of ethyl 5-[[5-ethoxycarbonyl-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate?
ethyl 5-[[5-ethoxycarbonyl-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 490.55 g/mol, XLogP of 3.12, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[5-ethoxycarbonyl-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 2894050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).