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

C21H25NO7 — CID 2418021

IUPACethyl 4-[2-[3-(2-methoxyphenoxy)propanoyloxy]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)CCOc1ccccc1OC
InChIInChI=1S/C21H25NO7/c1-5-27-21(25)20-14(3)22-13(2)19(20)15(23)12-29-18(24)10-11-28-17-9-7-6-8-16(17)26-4/h6-9,22H,5,10-12H2,1-4H3
InChIKeyIEJUGUUJHQJCKC-UHFFFAOYSA-N
MW403.43 g/mol
LogP3.01
Rot. Bonds10

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

ethyl 4-[2-[3-(2-methoxyphenoxy)propanoyloxy]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 2418021) has the molecular formula C21H25NO7 and a molecular weight of 403.43 g/mol. Its IUPAC name is ethyl 4-[2-[3-(2-methoxyphenoxy)propanoyloxy]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[3-(2-methoxyphenoxy)propanoyloxy]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID2418021
Molecular FormulaC21H25NO7
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Nameethyl 4-[2-[3-(2-methoxyphenoxy)propanoyloxy]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)CCOc1ccccc1OC
InChIInChI=1S/C21H25NO7/c1-5-27-21(25)20-14(3)22-13(2)19(20)15(23)12-29-18(24)10-11-28-17-9-7-6-8-16(17)26-4/h6-9,22H,5,10-12H2,1-4H3
InChIKeyIEJUGUUJHQJCKC-UHFFFAOYSA-N
XLogP3.01
TPSA103.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[3-(2-methoxyphenoxy)propanoyloxy]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[2-[3-(2-methoxyphenoxy)propanoyloxy]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 2418021) is ethyl 4-[2-[3-(2-methoxyphenoxy)propanoyloxy]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-[3-(2-methoxyphenoxy)propanoyloxy]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-[3-(2-methoxyphenoxy)propanoyloxy]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)CCOc1ccccc1OC.
What is the InChIKey of ethyl 4-[2-[3-(2-methoxyphenoxy)propanoyloxy]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is IEJUGUUJHQJCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO7/c1-5-27-21(25)20-14(3)22-13(2)19(20)15(23)12-29-18(24)10-11-28-17-9-7-6-8-16(17)26-4/h6-9,22H,5,10-12H2,1-4H3.
What are the key properties of ethyl 4-[2-[3-(2-methoxyphenoxy)propanoyloxy]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[2-[3-(2-methoxyphenoxy)propanoyloxy]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 403.43 g/mol, XLogP of 3.01, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[3-(2-methoxyphenoxy)propanoyloxy]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2418021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).