ethyl 3,5-dimethyl-4-[2-[4-(oxolan-2-ylmethoxy)benzoyl]oxyacetyl]-1H-pyrrole-2-carboxylate

C23H27NO7 — CID 16599982

IUPACethyl 3,5-dimethyl-4-[2-[4-(oxolan-2-ylmethoxy)benzoyl]oxyacetyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)COC(=O)c2ccc(OCC3CCCO3)cc2)c1C
InChIInChI=1S/C23H27NO7/c1-4-28-23(27)21-14(2)20(15(3)24-21)19(25)13-31-22(26)16-7-9-17(10-8-16)30-12-18-6-5-11-29-18/h7-10,18,24H,4-6,11-13H2,1-3H3
InChIKeyVFOGKHUNJXFVDT-UHFFFAOYSA-N
MW429.47 g/mol
LogP3.41
Rot. Bonds9

About ethyl 3,5-dimethyl-4-[2-[4-(oxolan-2-ylmethoxy)benzoyl]oxyacetyl]-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-[2-[4-(oxolan-2-ylmethoxy)benzoyl]oxyacetyl]-1H-pyrrole-2-carboxylate (PubChem CID 16599982) has the molecular formula C23H27NO7 and a molecular weight of 429.47 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[2-[4-(oxolan-2-ylmethoxy)benzoyl]oxyacetyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[2-[4-(oxolan-2-ylmethoxy)benzoyl]oxyacetyl]-1H-pyrrole-2-carboxylate
PubChem CID16599982
Molecular FormulaC23H27NO7
Molecular Weight429.47 g/mol
Exact Mass429.18
IUPAC Nameethyl 3,5-dimethyl-4-[2-[4-(oxolan-2-ylmethoxy)benzoyl]oxyacetyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)COC(=O)c2ccc(OCC3CCCO3)cc2)c1C
InChIInChI=1S/C23H27NO7/c1-4-28-23(27)21-14(2)20(15(3)24-21)19(25)13-31-22(26)16-7-9-17(10-8-16)30-12-18-6-5-11-29-18/h7-10,18,24H,4-6,11-13H2,1-3H3
InChIKeyVFOGKHUNJXFVDT-UHFFFAOYSA-N
XLogP3.41
TPSA103.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

[2-oxo-3-[4-[[(2R)-oxolan-2-yl]methoxy]benzoyl]oxypropyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 29182803
ethyl 3,5-dimethyl-4-[2-(4-propanoylphenoxy)acetyl]-1H-pyrrole-2-carboxylate
CID 16596078
ethyl 3,5-dimethyl-4-[2-[(4-methylbenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42671271
[2-(1-adamantyl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 4651860
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-ethoxybenzoate
CID 2699760
ethyl 4-[[(4-ethoxybenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 92730247
[2-(2-methoxyphenyl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 2113657
1-[4-(oxolan-2-ylmethoxy)phenyl]propan-1-one
CID 24702536
ethyl 4-[2-[3-(4-acetylphenoxy)propanoyloxy]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 31658940
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 2626007
[2-(cyclopentylamino)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 4540325
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 7547261

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[2-[4-(oxolan-2-ylmethoxy)benzoyl]oxyacetyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[2-[4-(oxolan-2-ylmethoxy)benzoyl]oxyacetyl]-1H-pyrrole-2-carboxylate (CID 16599982) is ethyl 3,5-dimethyl-4-[2-[4-(oxolan-2-ylmethoxy)benzoyl]oxyacetyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[2-[4-(oxolan-2-ylmethoxy)benzoyl]oxyacetyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[2-[4-(oxolan-2-ylmethoxy)benzoyl]oxyacetyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)COC(=O)c2ccc(OCC3CCCO3)cc2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-[2-[4-(oxolan-2-ylmethoxy)benzoyl]oxyacetyl]-1H-pyrrole-2-carboxylate?
The InChIKey is VFOGKHUNJXFVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO7/c1-4-28-23(27)21-14(2)20(15(3)24-21)19(25)13-31-22(26)16-7-9-17(10-8-16)30-12-18-6-5-11-29-18/h7-10,18,24H,4-6,11-13H2,1-3H3.
What are the key properties of ethyl 3,5-dimethyl-4-[2-[4-(oxolan-2-ylmethoxy)benzoyl]oxyacetyl]-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[2-[4-(oxolan-2-ylmethoxy)benzoyl]oxyacetyl]-1H-pyrrole-2-carboxylate has a molecular weight of 429.47 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-[2-[4-(oxolan-2-ylmethoxy)benzoyl]oxyacetyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 16599982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).