ethyl 4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]-2-hydroxybenzoate

C20H24N2O6 — CID 67572848

IUPACethyl 4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]-2-hydroxybenzoate
SMILESCCOC(=O)c1ccc(CNC(=O)CCCCCN2C(=O)C=CC2=O)cc1O
InChIInChI=1S/C20H24N2O6/c1-2-28-20(27)15-8-7-14(12-16(15)23)13-21-17(24)6-4-3-5-11-22-18(25)9-10-19(22)26/h7-10,12,23H,2-6,11,13H2,1H3,(H,21,24)
InChIKeyHQPBVJGMCYUCCA-UHFFFAOYSA-N
MW388.42 g/mol
LogP1.67
Rot. Bonds10

About ethyl 4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]-2-hydroxybenzoate

ethyl 4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]-2-hydroxybenzoate (PubChem CID 67572848) has the molecular formula C20H24N2O6 and a molecular weight of 388.42 g/mol. Its IUPAC name is ethyl 4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]-2-hydroxybenzoate.

Molecular Properties

Compound Nameethyl 4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]-2-hydroxybenzoate
PubChem CID67572848
Molecular FormulaC20H24N2O6
Molecular Weight388.42 g/mol
Exact Mass388.16
IUPAC Nameethyl 4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]-2-hydroxybenzoate
SMILESCCOC(=O)c1ccc(CNC(=O)CCCCCN2C(=O)C=CC2=O)cc1O
InChIInChI=1S/C20H24N2O6/c1-2-28-20(27)15-8-7-14(12-16(15)23)13-21-17(24)6-4-3-5-11-22-18(25)9-10-19(22)26/h7-10,12,23H,2-6,11,13H2,1H3,(H,21,24)
InChIKeyHQPBVJGMCYUCCA-UHFFFAOYSA-N
XLogP1.67
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]-2-hydroxybenzoate?
The IUPAC name of ethyl 4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]-2-hydroxybenzoate (CID 67572848) is ethyl 4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]-2-hydroxybenzoate.
What is the SMILES notation for ethyl 4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]-2-hydroxybenzoate?
The canonical SMILES for ethyl 4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]-2-hydroxybenzoate is CCOC(=O)c1ccc(CNC(=O)CCCCCN2C(=O)C=CC2=O)cc1O.
What is the InChIKey of ethyl 4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]-2-hydroxybenzoate?
The InChIKey is HQPBVJGMCYUCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6/c1-2-28-20(27)15-8-7-14(12-16(15)23)13-21-17(24)6-4-3-5-11-22-18(25)9-10-19(22)26/h7-10,12,23H,2-6,11,13H2,1H3,(H,21,24).
What are the key properties of ethyl 4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]-2-hydroxybenzoate?
ethyl 4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]-2-hydroxybenzoate has a molecular weight of 388.42 g/mol, XLogP of 1.67, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]-2-hydroxybenzoate is sourced from PubChem (CID 67572848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).