methyl 1-[3-(3-chloro-4-fluorophenyl)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrole-2-carboxylate

C20H23ClFNO4 — CID 59805710

IUPACmethyl 1-[3-(3-chloro-4-fluorophenyl)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1C(C)(Cc1ccc(F)c(Cl)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H23ClFNO4/c1-19(2,3)27-18(25)20(4,12-13-8-9-15(22)14(21)11-13)23-10-6-7-16(23)17(24)26-5/h6-11H,12H2,1-5H3
InChIKeyGWTLBOKRXYPUOH-UHFFFAOYSA-N
MW395.86 g/mol
LogP4.37
Rot. Bonds5

About methyl 1-[3-(3-chloro-4-fluorophenyl)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrole-2-carboxylate

methyl 1-[3-(3-chloro-4-fluorophenyl)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrole-2-carboxylate (PubChem CID 59805710) has the molecular formula C20H23ClFNO4 and a molecular weight of 395.86 g/mol. Its IUPAC name is methyl 1-[3-(3-chloro-4-fluorophenyl)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(3-chloro-4-fluorophenyl)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrole-2-carboxylate
PubChem CID59805710
Molecular FormulaC20H23ClFNO4
Molecular Weight395.86 g/mol
Exact Mass395.13
IUPAC Namemethyl 1-[3-(3-chloro-4-fluorophenyl)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1C(C)(Cc1ccc(F)c(Cl)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H23ClFNO4/c1-19(2,3)27-18(25)20(4,12-13-8-9-15(22)14(21)11-13)23-10-6-7-16(23)17(24)26-5/h6-11H,12H2,1-5H3
InChIKeyGWTLBOKRXYPUOH-UHFFFAOYSA-N
XLogP4.37
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.86
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(3-chloro-4-fluorophenyl)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-[3-(3-chloro-4-fluorophenyl)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrole-2-carboxylate (CID 59805710) is methyl 1-[3-(3-chloro-4-fluorophenyl)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-[3-(3-chloro-4-fluorophenyl)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-[3-(3-chloro-4-fluorophenyl)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrole-2-carboxylate is COC(=O)c1cccn1C(C)(Cc1ccc(F)c(Cl)c1)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 1-[3-(3-chloro-4-fluorophenyl)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrole-2-carboxylate?
The InChIKey is GWTLBOKRXYPUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFNO4/c1-19(2,3)27-18(25)20(4,12-13-8-9-15(22)14(21)11-13)23-10-6-7-16(23)17(24)26-5/h6-11H,12H2,1-5H3.
What are the key properties of methyl 1-[3-(3-chloro-4-fluorophenyl)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrole-2-carboxylate?
methyl 1-[3-(3-chloro-4-fluorophenyl)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrole-2-carboxylate has a molecular weight of 395.86 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(3-chloro-4-fluorophenyl)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrole-2-carboxylate is sourced from PubChem (CID 59805710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).