methyl 5-[2-[2-(3-chlorophenoxy)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C19H20ClNO6 — CID 42985610

IUPACmethyl 5-[2-[2-(3-chlorophenoxy)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)COc2cccc(Cl)c2)c1C
InChIInChI=1S/C19H20ClNO6/c1-10-16(19(24)25-4)11(2)21-17(10)18(23)12(3)27-15(22)9-26-14-7-5-6-13(20)8-14/h5-8,12,21H,9H2,1-4H3
InChIKeyXESZVGNBRDIKBO-UHFFFAOYSA-N
MW393.82 g/mol
LogP3.26
Rot. Bonds7

About methyl 5-[2-[2-(3-chlorophenoxy)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[2-[2-(3-chlorophenoxy)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 42985610) has the molecular formula C19H20ClNO6 and a molecular weight of 393.82 g/mol. Its IUPAC name is methyl 5-[2-[2-(3-chlorophenoxy)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[2-(3-chlorophenoxy)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID42985610
Molecular FormulaC19H20ClNO6
Molecular Weight393.82 g/mol
Exact Mass393.10
IUPAC Namemethyl 5-[2-[2-(3-chlorophenoxy)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)COc2cccc(Cl)c2)c1C
InChIInChI=1S/C19H20ClNO6/c1-10-16(19(24)25-4)11(2)21-17(10)18(23)12(3)27-15(22)9-26-14-7-5-6-13(20)8-14/h5-8,12,21H,9H2,1-4H3
InChIKeyXESZVGNBRDIKBO-UHFFFAOYSA-N
XLogP3.26
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.82
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-[2-[2-(3-chlorophenoxy)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 5-[(2S)-2-[2-(4-chlorophenoxy)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7750707
methyl 5-[(2R)-2-[2-(2-chlorophenoxy)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7847319
methyl 5-[(2R)-2-[2-(4-fluorophenoxy)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7791597
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate
CID 8744372
methyl 2,4-dimethyl-5-[(2R)-2-[2-(2-propoxyphenoxy)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 7791174
methyl 5-[(2R)-2-[2-(2-chlorophenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8633019
methyl 5-[(2S)-2-[2-(2-chlorophenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8633023
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate
CID 8742360
methyl 5-[(2R)-2-(3-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7986107
methyl 5-[2-[2-[(3-methoxybenzoyl)amino]acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55320651
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
CID 46610424
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 8651994

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[2-(3-chlorophenoxy)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-[2-(3-chlorophenoxy)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 42985610) is methyl 5-[2-[2-(3-chlorophenoxy)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-[2-(3-chlorophenoxy)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-[2-(3-chlorophenoxy)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)COc2cccc(Cl)c2)c1C.
What is the InChIKey of methyl 5-[2-[2-(3-chlorophenoxy)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is XESZVGNBRDIKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO6/c1-10-16(19(24)25-4)11(2)21-17(10)18(23)12(3)27-15(22)9-26-14-7-5-6-13(20)8-14/h5-8,12,21H,9H2,1-4H3.
What are the key properties of methyl 5-[2-[2-(3-chlorophenoxy)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-[2-(3-chlorophenoxy)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 393.82 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[2-(3-chlorophenoxy)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 42985610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).