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

C22H27NO6 — CID 7148004

IUPACethyl 2,5-dimethyl-4-[2-[4-(3-methylphenoxy)butanoyloxy]acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)CCCOc1cccc(C)c1
InChIInChI=1S/C22H27NO6/c1-5-27-22(26)21-16(4)23-15(3)20(21)18(24)13-29-19(25)10-7-11-28-17-9-6-8-14(2)12-17/h6,8-9,12,23H,5,7,10-11,13H2,1-4H3
InChIKeyWVFCOJNMKOPULP-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.70
Rot. Bonds10

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

ethyl 2,5-dimethyl-4-[2-[4-(3-methylphenoxy)butanoyloxy]acetyl]-1H-pyrrole-3-carboxylate (PubChem CID 7148004) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-[2-[4-(3-methylphenoxy)butanoyloxy]acetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-[2-[4-(3-methylphenoxy)butanoyloxy]acetyl]-1H-pyrrole-3-carboxylate
PubChem CID7148004
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Nameethyl 2,5-dimethyl-4-[2-[4-(3-methylphenoxy)butanoyloxy]acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)CCCOc1cccc(C)c1
InChIInChI=1S/C22H27NO6/c1-5-27-22(26)21-16(4)23-15(3)20(21)18(24)13-29-19(25)10-7-11-28-17-9-6-8-14(2)12-17/h6,8-9,12,23H,5,7,10-11,13H2,1-4H3
InChIKeyWVFCOJNMKOPULP-UHFFFAOYSA-N
XLogP3.70
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-[2-(3,5-dimethylphenoxy)acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7853669
ethyl 2,5-dimethyl-4-[2-(3-nitrophenoxy)acetyl]-1H-pyrrole-3-carboxylate
CID 7864989
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 55306738
ethyl 4-[2-[3-(2-ethoxyphenyl)propanoyloxy]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7524346
2-(3-methylphenoxy)ethyl butanoate
CID 13247559
ethyl 4-(2-benzoyloxyacetyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7514865
ethyl 2,5-dimethyl-4-[2-[(2R)-2-phenoxypropanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 7833454
[2-(3-acetamidoanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7147989
[2-(butylcarbamoylamino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 55418114
ethyl 4-[2-(anthracene-9-carbonyloxy)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2413548
ethyl 2,5-dimethyl-4-[2-[(2S)-2-phenoxybutanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 7229808
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(3-methylphenoxy)butanoate
CID 7148006

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-[2-[4-(3-methylphenoxy)butanoyloxy]acetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-[2-[4-(3-methylphenoxy)butanoyloxy]acetyl]-1H-pyrrole-3-carboxylate (CID 7148004) is ethyl 2,5-dimethyl-4-[2-[4-(3-methylphenoxy)butanoyloxy]acetyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-[2-[4-(3-methylphenoxy)butanoyloxy]acetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-[2-[4-(3-methylphenoxy)butanoyloxy]acetyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)CCCOc1cccc(C)c1.
What is the InChIKey of ethyl 2,5-dimethyl-4-[2-[4-(3-methylphenoxy)butanoyloxy]acetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is WVFCOJNMKOPULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6/c1-5-27-22(26)21-16(4)23-15(3)20(21)18(24)13-29-19(25)10-7-11-28-17-9-6-8-14(2)12-17/h6,8-9,12,23H,5,7,10-11,13H2,1-4H3.
What are the key properties of ethyl 2,5-dimethyl-4-[2-[4-(3-methylphenoxy)butanoyloxy]acetyl]-1H-pyrrole-3-carboxylate?
ethyl 2,5-dimethyl-4-[2-[4-(3-methylphenoxy)butanoyloxy]acetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 3.70, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-[2-[4-(3-methylphenoxy)butanoyloxy]acetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7148004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).