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

C16H15Cl2NO4 — CID 30157504

IUPACmethyl 5-[2-(2,3-dichlorophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)COc2cccc(Cl)c2Cl)c1C
InChIInChI=1S/C16H15Cl2NO4/c1-8-13(16(21)22-3)9(2)19-15(8)11(20)7-23-12-6-4-5-10(17)14(12)18/h4-6,19H,7H2,1-3H3
InChIKeyDECLOIIAGRQVAD-UHFFFAOYSA-N
MW356.21 g/mol
LogP3.99
Rot. Bonds5

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

methyl 5-[2-(2,3-dichlorophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 30157504) has the molecular formula C16H15Cl2NO4 and a molecular weight of 356.21 g/mol. Its IUPAC name is methyl 5-[2-(2,3-dichlorophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(2,3-dichlorophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID30157504
Molecular FormulaC16H15Cl2NO4
Molecular Weight356.21 g/mol
Exact Mass355.04
IUPAC Namemethyl 5-[2-(2,3-dichlorophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)COc2cccc(Cl)c2Cl)c1C
InChIInChI=1S/C16H15Cl2NO4/c1-8-13(16(21)22-3)9(2)19-15(8)11(20)7-23-12-6-4-5-10(17)14(12)18/h4-6,19H,7H2,1-3H3
InChIKeyDECLOIIAGRQVAD-UHFFFAOYSA-N
XLogP3.99
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[(2R)-2-[2-(2-chlorophenoxy)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7847319
methyl 5-[(2S)-2-(2,3-dichlorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2557040
(2,3-dichlorophenyl)methyl-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium
CID 9039401
methyl 5-[2-[(2,3-dichlorophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9039402
methyl 5-[2-(4-bromophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 26218062
methyl 5-[(2S)-2-[2-(2-chlorophenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8633023
methyl 2,4-dimethyl-5-[2-[3-(2-methylphenoxy)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate
CID 30026362
methyl 5-[(2R)-2-[2-(2-chlorophenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8633019
methyl 5-[2-[2-(3-chlorophenoxy)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42985610
ethyl 5-[2-(4-chloro-2-methylphenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7916284
methyl 5-[(2S)-2-[2-(4-chlorophenoxy)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7750707
methyl 5-[2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 26216165

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(2,3-dichlorophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-(2,3-dichlorophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 30157504) is methyl 5-[2-(2,3-dichlorophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(2,3-dichlorophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-(2,3-dichlorophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)COc2cccc(Cl)c2Cl)c1C.
What is the InChIKey of methyl 5-[2-(2,3-dichlorophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is DECLOIIAGRQVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO4/c1-8-13(16(21)22-3)9(2)19-15(8)11(20)7-23-12-6-4-5-10(17)14(12)18/h4-6,19H,7H2,1-3H3.
What are the key properties of methyl 5-[2-(2,3-dichlorophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-(2,3-dichlorophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 356.21 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(2,3-dichlorophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 30157504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).