[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate

C21H17ClF2N2O4 — CID 2398657

IUPAC[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2cccnc2Cl)c(C)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H17ClF2N2O4/c1-12-10-17(18(27)11-29-20(28)16-4-3-9-25-19(16)22)13(2)26(12)14-5-7-15(8-6-14)30-21(23)24/h3-10,21H,11H2,1-2H3
InChIKeyJMTDVDJXSPXHNC-UHFFFAOYSA-N
MW434.83 g/mol
LogP4.78
Rot. Bonds7

About [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate

[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 2398657) has the molecular formula C21H17ClF2N2O4 and a molecular weight of 434.83 g/mol. Its IUPAC name is [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate
PubChem CID2398657
Molecular FormulaC21H17ClF2N2O4
Molecular Weight434.83 g/mol
Exact Mass434.08
IUPAC Name[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2cccnc2Cl)c(C)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H17ClF2N2O4/c1-12-10-17(18(27)11-29-20(28)16-4-3-9-25-19(16)22)13(2)26(12)14-5-7-15(8-6-14)30-21(23)24/h3-10,21H,11H2,1-2H3
InChIKeyJMTDVDJXSPXHNC-UHFFFAOYSA-N
XLogP4.78
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.83
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 2398657) is [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate is Cc1cc(C(=O)COC(=O)c2cccnc2Cl)c(C)n1-c1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is JMTDVDJXSPXHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N2O4/c1-12-10-17(18(27)11-29-20(28)16-4-3-9-25-19(16)22)13(2)26(12)14-5-7-15(8-6-14)30-21(23)24/h3-10,21H,11H2,1-2H3.
What are the key properties of [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 434.83 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2398657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).