methyl 2-amino-4-(2-chloro-6-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate

C17H13ClFNO6 — CID 4915712

IUPACmethyl 2-amino-4-(2-chloro-6-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
SMILESCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(F)cccc1Cl
InChIInChI=1S/C17H13ClFNO6/c1-24-17(23)13-12(11-8(18)3-2-4-9(11)19)15-14(26-16(13)20)10(22)5-7(6-21)25-15/h2-5,12,21H,6,20H2,1H3
InChIKeyGBQRKJRHCOAHIR-UHFFFAOYSA-N
MW381.74 g/mol
LogP1.79
Rot. Bonds3

About methyl 2-amino-4-(2-chloro-6-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate

methyl 2-amino-4-(2-chloro-6-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate (PubChem CID 4915712) has the molecular formula C17H13ClFNO6 and a molecular weight of 381.74 g/mol. Its IUPAC name is methyl 2-amino-4-(2-chloro-6-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-4-(2-chloro-6-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
PubChem CID4915712
Molecular FormulaC17H13ClFNO6
Molecular Weight381.74 g/mol
Exact Mass381.04
IUPAC Namemethyl 2-amino-4-(2-chloro-6-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
SMILESCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(F)cccc1Cl
InChIInChI=1S/C17H13ClFNO6/c1-24-17(23)13-12(11-8(18)3-2-4-9(11)19)15-14(26-16(13)20)10(22)5-7(6-21)25-15/h2-5,12,21H,6,20H2,1H3
InChIKeyGBQRKJRHCOAHIR-UHFFFAOYSA-N
XLogP1.79
TPSA111.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.74
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-amino-4-(2-chloro-6-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(2-chloro-6-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate?
The IUPAC name of methyl 2-amino-4-(2-chloro-6-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate (CID 4915712) is methyl 2-amino-4-(2-chloro-6-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate.
What is the SMILES notation for methyl 2-amino-4-(2-chloro-6-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate?
The canonical SMILES for methyl 2-amino-4-(2-chloro-6-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate is COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(F)cccc1Cl.
What is the InChIKey of methyl 2-amino-4-(2-chloro-6-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate?
The InChIKey is GBQRKJRHCOAHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFNO6/c1-24-17(23)13-12(11-8(18)3-2-4-9(11)19)15-14(26-16(13)20)10(22)5-7(6-21)25-15/h2-5,12,21H,6,20H2,1H3.
What are the key properties of methyl 2-amino-4-(2-chloro-6-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate?
methyl 2-amino-4-(2-chloro-6-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate has a molecular weight of 381.74 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(2-chloro-6-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate is sourced from PubChem (CID 4915712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).