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

C18H20ClNO4 — CID 7916284

IUPACethyl 5-[2-(4-chloro-2-methylphenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COc2ccc(Cl)cc2C)c1C
InChIInChI=1S/C18H20ClNO4/c1-5-23-18(22)16-11(3)17(20-12(16)4)14(21)9-24-15-7-6-13(19)8-10(15)2/h6-8,20H,5,9H2,1-4H3
InChIKeyVGBVYBQGQSMEJJ-UHFFFAOYSA-N
MW349.81 g/mol
LogP4.03
Rot. Bonds6

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

ethyl 5-[2-(4-chloro-2-methylphenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 7916284) has the molecular formula C18H20ClNO4 and a molecular weight of 349.81 g/mol. Its IUPAC name is ethyl 5-[2-(4-chloro-2-methylphenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(4-chloro-2-methylphenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID7916284
Molecular FormulaC18H20ClNO4
Molecular Weight349.81 g/mol
Exact Mass349.11
IUPAC Nameethyl 5-[2-(4-chloro-2-methylphenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COc2ccc(Cl)cc2C)c1C
InChIInChI=1S/C18H20ClNO4/c1-5-23-18(22)16-11(3)17(20-12(16)4)14(21)9-24-15-7-6-13(19)8-10(15)2/h6-8,20H,5,9H2,1-4H3
InChIKeyVGBVYBQGQSMEJJ-UHFFFAOYSA-N
XLogP4.03
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.81
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-[2-(3,5-dichlorophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7467087
ethyl 5-[2-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 40785698
2-O-(4-chloro-2-methylphenyl) 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 55755697
ethyl 5-[(2R)-2-(2,5-dichlorophenoxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7185298
ethyl 5-(2-methoxyacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56760837
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
ethyl 5-[2-(2,5-dimethylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5017146
ethyl 5-[2-[2-(2-ethylphenoxy)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5158622
ethyl 5-[2-(5-bromo-2-chlorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16524579
4-O-[(4-chlorophenyl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198663
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate
CID 7814141
ethyl 5-[2-[2-(5-acetyl-2-methoxyphenyl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8534367

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(4-chloro-2-methylphenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(4-chloro-2-methylphenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 7916284) is ethyl 5-[2-(4-chloro-2-methylphenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(4-chloro-2-methylphenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(4-chloro-2-methylphenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)COc2ccc(Cl)cc2C)c1C.
What is the InChIKey of ethyl 5-[2-(4-chloro-2-methylphenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is VGBVYBQGQSMEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO4/c1-5-23-18(22)16-11(3)17(20-12(16)4)14(21)9-24-15-7-6-13(19)8-10(15)2/h6-8,20H,5,9H2,1-4H3.
What are the key properties of ethyl 5-[2-(4-chloro-2-methylphenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-(4-chloro-2-methylphenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 349.81 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(4-chloro-2-methylphenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7916284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).