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

C23H23NO6 — CID 2489102

IUPACethyl 4-[2-(3-methoxynaphthalene-2-carbonyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cc2ccccc2cc1OC
InChIInChI=1S/C23H23NO6/c1-5-29-23(27)21-14(3)24-13(2)20(21)18(25)12-30-22(26)17-10-15-8-6-7-9-16(15)11-19(17)28-4/h6-11,24H,5,12H2,1-4H3
InChIKeyLYZSLLLHGBYJGF-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.01
Rot. Bonds7

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

ethyl 4-[2-(3-methoxynaphthalene-2-carbonyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 2489102) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is ethyl 4-[2-(3-methoxynaphthalene-2-carbonyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3-methoxynaphthalene-2-carbonyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID2489102
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Nameethyl 4-[2-(3-methoxynaphthalene-2-carbonyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cc2ccccc2cc1OC
InChIInChI=1S/C23H23NO6/c1-5-29-23(27)21-14(3)24-13(2)20(21)18(25)12-30-22(26)17-10-15-8-6-7-9-16(15)11-19(17)28-4/h6-11,24H,5,12H2,1-4H3
InChIKeyLYZSLLLHGBYJGF-UHFFFAOYSA-N
XLogP4.01
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3-methoxynaphthalene-2-carbonyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[2-(3-methoxynaphthalene-2-carbonyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 2489102) is ethyl 4-[2-(3-methoxynaphthalene-2-carbonyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3-methoxynaphthalene-2-carbonyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-(3-methoxynaphthalene-2-carbonyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cc2ccccc2cc1OC.
What is the InChIKey of ethyl 4-[2-(3-methoxynaphthalene-2-carbonyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is LYZSLLLHGBYJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6/c1-5-29-23(27)21-14(3)24-13(2)20(21)18(25)12-30-22(26)17-10-15-8-6-7-9-16(15)11-19(17)28-4/h6-11,24H,5,12H2,1-4H3.
What are the key properties of ethyl 4-[2-(3-methoxynaphthalene-2-carbonyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[2-(3-methoxynaphthalene-2-carbonyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 409.44 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3-methoxynaphthalene-2-carbonyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2489102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).