propan-2-yl 2-amino-4-(4-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate

C19H18ClNO6 — CID 11838599

IUPACpropan-2-yl 2-amino-4-(4-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
SMILESCC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClNO6/c1-9(2)25-19(24)15-14(10-3-5-11(20)6-4-10)17-16(27-18(15)21)13(23)7-12(8-22)26-17/h3-7,9,14,22H,8,21H2,1-2H3
InChIKeyFUFYDKWEAXYOHH-UHFFFAOYSA-N
MW391.81 g/mol
LogP2.43
Rot. Bonds4

About propan-2-yl 2-amino-4-(4-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate

propan-2-yl 2-amino-4-(4-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate (PubChem CID 11838599) has the molecular formula C19H18ClNO6 and a molecular weight of 391.81 g/mol. Its IUPAC name is propan-2-yl 2-amino-4-(4-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-amino-4-(4-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
PubChem CID11838599
Molecular FormulaC19H18ClNO6
Molecular Weight391.81 g/mol
Exact Mass391.08
IUPAC Namepropan-2-yl 2-amino-4-(4-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
SMILESCC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClNO6/c1-9(2)25-19(24)15-14(10-3-5-11(20)6-4-10)17-16(27-18(15)21)13(23)7-12(8-22)26-17/h3-7,9,14,22H,8,21H2,1-2H3
InChIKeyFUFYDKWEAXYOHH-UHFFFAOYSA-N
XLogP2.43
TPSA111.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-amino-4-(4-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate?
The IUPAC name of propan-2-yl 2-amino-4-(4-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate (CID 11838599) is propan-2-yl 2-amino-4-(4-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-amino-4-(4-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate?
The canonical SMILES for propan-2-yl 2-amino-4-(4-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate is CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(Cl)cc1.
What is the InChIKey of propan-2-yl 2-amino-4-(4-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate?
The InChIKey is FUFYDKWEAXYOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO6/c1-9(2)25-19(24)15-14(10-3-5-11(20)6-4-10)17-16(27-18(15)21)13(23)7-12(8-22)26-17/h3-7,9,14,22H,8,21H2,1-2H3.
What are the key properties of propan-2-yl 2-amino-4-(4-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate?
propan-2-yl 2-amino-4-(4-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate has a molecular weight of 391.81 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-amino-4-(4-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate is sourced from PubChem (CID 11838599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).