ethyl 4-[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

C22H21NO6 — CID 2424417

IUPACethyl 4-[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cc2ccccc2cc1O
InChIInChI=1S/C22H21NO6/c1-4-28-22(27)20-13(3)23-12(2)19(20)18(25)11-29-21(26)16-9-14-7-5-6-8-15(14)10-17(16)24/h5-10,23-24H,4,11H2,1-3H3
InChIKeyXSURXGLQAYMOQU-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.71
Rot. Bonds6

About ethyl 4-[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

ethyl 4-[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 2424417) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is ethyl 4-[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID2424417
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Nameethyl 4-[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cc2ccccc2cc1O
InChIInChI=1S/C22H21NO6/c1-4-28-22(27)20-13(3)23-12(2)19(20)18(25)11-29-21(26)16-9-14-7-5-6-8-15(14)10-17(16)24/h5-10,23-24H,4,11H2,1-3H3
InChIKeyXSURXGLQAYMOQU-UHFFFAOYSA-N
XLogP3.71
TPSA105.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 2424417) is ethyl 4-[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cc2ccccc2cc1O.
What is the InChIKey of ethyl 4-[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is XSURXGLQAYMOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6/c1-4-28-22(27)20-13(3)23-12(2)19(20)18(25)11-29-21(26)16-9-14-7-5-6-8-15(14)10-17(16)24/h5-10,23-24H,4,11H2,1-3H3.
What are the key properties of ethyl 4-[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 395.41 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2424417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).