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

C22H25NO7 — CID 8534367

IUPACethyl 5-[2-[2-(5-acetyl-2-methoxyphenyl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)Cc2cc(C(C)=O)ccc2OC)c1C
InChIInChI=1S/C22H25NO7/c1-6-29-22(27)20-12(2)21(23-13(20)3)17(25)11-30-19(26)10-16-9-15(14(4)24)7-8-18(16)28-5/h7-9,23H,6,10-11H2,1-5H3
InChIKeyOBISVLPNCALJTN-UHFFFAOYSA-N
MW415.44 g/mol
LogP2.99
Rot. Bonds9

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

ethyl 5-[2-[2-(5-acetyl-2-methoxyphenyl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 8534367) has the molecular formula C22H25NO7 and a molecular weight of 415.44 g/mol. Its IUPAC name is ethyl 5-[2-[2-(5-acetyl-2-methoxyphenyl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[2-(5-acetyl-2-methoxyphenyl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID8534367
Molecular FormulaC22H25NO7
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Nameethyl 5-[2-[2-(5-acetyl-2-methoxyphenyl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)Cc2cc(C(C)=O)ccc2OC)c1C
InChIInChI=1S/C22H25NO7/c1-6-29-22(27)20-12(2)21(23-13(20)3)17(25)11-30-19(26)10-16-9-15(14(4)24)7-8-18(16)28-5/h7-9,23H,6,10-11H2,1-5H3
InChIKeyOBISVLPNCALJTN-UHFFFAOYSA-N
XLogP2.99
TPSA111.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-[2-[2-(3-fluoro-4-methoxyphenyl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8667116
methyl 5-[(2S)-2-[2-(5-acetyl-2-methoxyphenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8534998
2-O-[(5-acetyl-2-ethoxyphenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2633470
ethyl 5-[2-[2-(2-methoxy-4-prop-1-enylphenoxy)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3619176
ethyl 5-[2-[2-(2-ethylphenoxy)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5158622
ethyl 5-(2-methoxyacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56760837
2-O-[(2,5-dimethoxyphenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8572870
ethyl 5-[2-[3-(4-methoxyphenoxy)propanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 35726512
ethyl 5-[2-(4-formylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3391488
ethyl 5-[2-(4-chloro-2-methylphenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7916284
ethyl 5-[2-(1,3-benzodioxole-5-carbonyloxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2390574
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 3343545

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[2-(5-acetyl-2-methoxyphenyl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[2-(5-acetyl-2-methoxyphenyl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 8534367) is ethyl 5-[2-[2-(5-acetyl-2-methoxyphenyl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[2-(5-acetyl-2-methoxyphenyl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[2-(5-acetyl-2-methoxyphenyl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)Cc2cc(C(C)=O)ccc2OC)c1C.
What is the InChIKey of ethyl 5-[2-[2-(5-acetyl-2-methoxyphenyl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is OBISVLPNCALJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO7/c1-6-29-22(27)20-12(2)21(23-13(20)3)17(25)11-30-19(26)10-16-9-15(14(4)24)7-8-18(16)28-5/h7-9,23H,6,10-11H2,1-5H3.
What are the key properties of ethyl 5-[2-[2-(5-acetyl-2-methoxyphenyl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-[2-(5-acetyl-2-methoxyphenyl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 415.44 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[2-(5-acetyl-2-methoxyphenyl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 8534367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).