tetramethyl 1-(2-chlorophenyl)pyrrole-2,3,4,5-tetracarboxylate

C18H16ClNO8 — CID 44632136

IUPACtetramethyl 1-(2-chlorophenyl)pyrrole-2,3,4,5-tetracarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(C(=O)OC)n(-c2ccccc2Cl)c1C(=O)OC
InChIInChI=1S/C18H16ClNO8/c1-25-15(21)11-12(16(22)26-2)14(18(24)28-4)20(13(11)17(23)27-3)10-8-6-5-7-9(10)19/h5-8H,1-4H3
InChIKeyJNYOQAVEYSTQQB-UHFFFAOYSA-N
MW409.78 g/mol
LogP2.28
Rot. Bonds5

About tetramethyl 1-(2-chlorophenyl)pyrrole-2,3,4,5-tetracarboxylate

tetramethyl 1-(2-chlorophenyl)pyrrole-2,3,4,5-tetracarboxylate (PubChem CID 44632136) has the molecular formula C18H16ClNO8 and a molecular weight of 409.78 g/mol. Its IUPAC name is tetramethyl 1-(2-chlorophenyl)pyrrole-2,3,4,5-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 1-(2-chlorophenyl)pyrrole-2,3,4,5-tetracarboxylate
PubChem CID44632136
Molecular FormulaC18H16ClNO8
Molecular Weight409.78 g/mol
Exact Mass409.06
IUPAC Nametetramethyl 1-(2-chlorophenyl)pyrrole-2,3,4,5-tetracarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(C(=O)OC)n(-c2ccccc2Cl)c1C(=O)OC
InChIInChI=1S/C18H16ClNO8/c1-25-15(21)11-12(16(22)26-2)14(18(24)28-4)20(13(11)17(23)27-3)10-8-6-5-7-9(10)19/h5-8H,1-4H3
InChIKeyJNYOQAVEYSTQQB-UHFFFAOYSA-N
XLogP2.28
TPSA110.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.78
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl 4-amino-7-chloro-1-(2-chlorophenyl)-2-oxoquinoline-3-carboxylate
CID 162518419
methyl 2-chloro-6-hydrazinylbenzoate
CID 67291363
methyl 2-amino-1-(2-chlorophenyl)benzimidazole-5-carboxylate
CID 139659046
dimethyl 2,6-dioxo-1,3-diphenylpyrimidine-4,5-dicarboxylate
CID 134839740
ethane;methyl 2-chloro-6-morpholin-4-ylbenzoate
CID 144574746
tetramethyl 1-(1-phenylethyl)pyrrole-2,3,4,5-tetracarboxylate
CID 102592899
methyl 2-amino-6-chlorobenzoate;hydrochloride
CID 84819290
2,6-dichlorobenzoic acid;methyl 2,6-dichlorobenzoate;molecular hydrogen
CID 159853083
methyl 7-(2-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 137078366
dimethyl anthracene-9,10-dicarboxylate
CID 139057809
methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2336595
methyl 2-chloro-6-prop-1-en-2-ylbenzoate
CID 129080595

Frequently Asked Questions

What is the IUPAC name of tetramethyl 1-(2-chlorophenyl)pyrrole-2,3,4,5-tetracarboxylate?
The IUPAC name of tetramethyl 1-(2-chlorophenyl)pyrrole-2,3,4,5-tetracarboxylate (CID 44632136) is tetramethyl 1-(2-chlorophenyl)pyrrole-2,3,4,5-tetracarboxylate.
What is the SMILES notation for tetramethyl 1-(2-chlorophenyl)pyrrole-2,3,4,5-tetracarboxylate?
The canonical SMILES for tetramethyl 1-(2-chlorophenyl)pyrrole-2,3,4,5-tetracarboxylate is COC(=O)c1c(C(=O)OC)c(C(=O)OC)n(-c2ccccc2Cl)c1C(=O)OC.
What is the InChIKey of tetramethyl 1-(2-chlorophenyl)pyrrole-2,3,4,5-tetracarboxylate?
The InChIKey is JNYOQAVEYSTQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO8/c1-25-15(21)11-12(16(22)26-2)14(18(24)28-4)20(13(11)17(23)27-3)10-8-6-5-7-9(10)19/h5-8H,1-4H3.
What are the key properties of tetramethyl 1-(2-chlorophenyl)pyrrole-2,3,4,5-tetracarboxylate?
tetramethyl 1-(2-chlorophenyl)pyrrole-2,3,4,5-tetracarboxylate has a molecular weight of 409.78 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 1-(2-chlorophenyl)pyrrole-2,3,4,5-tetracarboxylate is sourced from PubChem (CID 44632136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).