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

C22H21NO7 — CID 3652040

IUPACethyl 5-[2-(1,4-dihydroxynaphthalene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc(O)c3ccccc3c2O)c1C
InChIInChI=1S/C22H21NO7/c1-4-29-22(28)18-11(2)19(23-12(18)3)17(25)10-30-21(27)15-9-16(24)13-7-5-6-8-14(13)20(15)26/h5-9,23-24,26H,4,10H2,1-3H3
InChIKeyFYSXMBWTSYZXKM-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.41
Rot. Bonds6

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

ethyl 5-[2-(1,4-dihydroxynaphthalene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 3652040) has the molecular formula C22H21NO7 and a molecular weight of 411.41 g/mol. Its IUPAC name is ethyl 5-[2-(1,4-dihydroxynaphthalene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(1,4-dihydroxynaphthalene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID3652040
Molecular FormulaC22H21NO7
Molecular Weight411.41 g/mol
Exact Mass411.13
IUPAC Nameethyl 5-[2-(1,4-dihydroxynaphthalene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc(O)c3ccccc3c2O)c1C
InChIInChI=1S/C22H21NO7/c1-4-29-22(28)18-11(2)19(23-12(18)3)17(25)10-30-21(27)15-9-16(24)13-7-5-6-8-14(13)20(15)26/h5-9,23-24,26H,4,10H2,1-3H3
InChIKeyFYSXMBWTSYZXKM-UHFFFAOYSA-N
XLogP3.41
TPSA125.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2098440
ethyl 2,4-dimethyl-5-[2-(naphthalene-1-carbonyloxy)acetyl]-1H-pyrrole-3-carboxylate
CID 5145291
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2078594
ethyl 5-[2-(2,5-dimethylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5017146
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 4237914
ethyl 5-[2-(9,10-dioxoanthracene-1-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5239860
ethyl 2,4-dimethyl-5-[2-(2-methylfuran-3-carbonyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 8967328
ethyl 5-[2-(5-bromo-2-chlorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16524579
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 3594255
ethyl 5-[2-(2-bromo-5-methoxybenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5097887
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 3571453
[2-(4-ethylphenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228493

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(1,4-dihydroxynaphthalene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(1,4-dihydroxynaphthalene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 3652040) is ethyl 5-[2-(1,4-dihydroxynaphthalene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(1,4-dihydroxynaphthalene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(1,4-dihydroxynaphthalene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc(O)c3ccccc3c2O)c1C.
What is the InChIKey of ethyl 5-[2-(1,4-dihydroxynaphthalene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is FYSXMBWTSYZXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO7/c1-4-29-22(28)18-11(2)19(23-12(18)3)17(25)10-30-21(27)15-9-16(24)13-7-5-6-8-14(13)20(15)26/h5-9,23-24,26H,4,10H2,1-3H3.
What are the key properties of ethyl 5-[2-(1,4-dihydroxynaphthalene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-(1,4-dihydroxynaphthalene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 411.41 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(1,4-dihydroxynaphthalene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 3652040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).