[4-(2-chloro-6-fluorophenyl)-1-(methoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2-dimethylpropanoate

C19H23ClFNO5 — CID 139859768

IUPAC[4-(2-chloro-6-fluorophenyl)-1-(methoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2-dimethylpropanoate
SMILESCOCON1C(=O)C(c2c(F)cccc2Cl)=C(OC(=O)C(C)(C)C)C1(C)C
InChIInChI=1S/C19H23ClFNO5/c1-18(2,3)17(24)27-15-14(13-11(20)8-7-9-12(13)21)16(23)22(19(15,4)5)26-10-25-6/h7-9H,10H2,1-6H3
InChIKeyDWLVMSVETGNVPY-UHFFFAOYSA-N
MW399.85 g/mol
LogP3.94
Rot. Bonds5

About [4-(2-chloro-6-fluorophenyl)-1-(methoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2-dimethylpropanoate

[4-(2-chloro-6-fluorophenyl)-1-(methoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2-dimethylpropanoate (PubChem CID 139859768) has the molecular formula C19H23ClFNO5 and a molecular weight of 399.85 g/mol. Its IUPAC name is [4-(2-chloro-6-fluorophenyl)-1-(methoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(2-chloro-6-fluorophenyl)-1-(methoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2-dimethylpropanoate
PubChem CID139859768
Molecular FormulaC19H23ClFNO5
Molecular Weight399.85 g/mol
Exact Mass399.12
IUPAC Name[4-(2-chloro-6-fluorophenyl)-1-(methoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2-dimethylpropanoate
SMILESCOCON1C(=O)C(c2c(F)cccc2Cl)=C(OC(=O)C(C)(C)C)C1(C)C
InChIInChI=1S/C19H23ClFNO5/c1-18(2,3)17(24)27-15-14(13-11(20)8-7-9-12(13)21)16(23)22(19(15,4)5)26-10-25-6/h7-9H,10H2,1-6H3
InChIKeyDWLVMSVETGNVPY-UHFFFAOYSA-N
XLogP3.94
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-6-fluorophenyl)-1-(methoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(2-chloro-6-fluorophenyl)-1-(methoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2-dimethylpropanoate (CID 139859768) is [4-(2-chloro-6-fluorophenyl)-1-(methoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(2-chloro-6-fluorophenyl)-1-(methoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(2-chloro-6-fluorophenyl)-1-(methoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2-dimethylpropanoate is COCON1C(=O)C(c2c(F)cccc2Cl)=C(OC(=O)C(C)(C)C)C1(C)C.
What is the InChIKey of [4-(2-chloro-6-fluorophenyl)-1-(methoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2-dimethylpropanoate?
The InChIKey is DWLVMSVETGNVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFNO5/c1-18(2,3)17(24)27-15-14(13-11(20)8-7-9-12(13)21)16(23)22(19(15,4)5)26-10-25-6/h7-9H,10H2,1-6H3.
What are the key properties of [4-(2-chloro-6-fluorophenyl)-1-(methoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2-dimethylpropanoate?
[4-(2-chloro-6-fluorophenyl)-1-(methoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2-dimethylpropanoate has a molecular weight of 399.85 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloro-6-fluorophenyl)-1-(methoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 139859768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).