ethyl 2-[(3-acetyl-7-hydroxy-2-oxochromen-5-yl)methylamino]-3-hydroxypropanoate

C17H19NO7 — CID 45357202

IUPACethyl 2-[(3-acetyl-7-hydroxy-2-oxochromen-5-yl)methylamino]-3-hydroxypropanoate
SMILESCCOC(=O)C(CO)NCc1cc(O)cc2oc(=O)c(C(C)=O)cc12
InChIInChI=1S/C17H19NO7/c1-3-24-17(23)14(8-19)18-7-10-4-11(21)5-15-13(10)6-12(9(2)20)16(22)25-15/h4-6,14,18-19,21H,3,7-8H2,1-2H3
InChIKeyPQKIIFDVHGNAHV-UHFFFAOYSA-N
MW349.34 g/mol
LogP0.71
Rot. Bonds7

About ethyl 2-[(3-acetyl-7-hydroxy-2-oxochromen-5-yl)methylamino]-3-hydroxypropanoate

ethyl 2-[(3-acetyl-7-hydroxy-2-oxochromen-5-yl)methylamino]-3-hydroxypropanoate (PubChem CID 45357202) has the molecular formula C17H19NO7 and a molecular weight of 349.34 g/mol. Its IUPAC name is ethyl 2-[(3-acetyl-7-hydroxy-2-oxochromen-5-yl)methylamino]-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-[(3-acetyl-7-hydroxy-2-oxochromen-5-yl)methylamino]-3-hydroxypropanoate
PubChem CID45357202
Molecular FormulaC17H19NO7
Molecular Weight349.34 g/mol
Exact Mass349.12
IUPAC Nameethyl 2-[(3-acetyl-7-hydroxy-2-oxochromen-5-yl)methylamino]-3-hydroxypropanoate
SMILESCCOC(=O)C(CO)NCc1cc(O)cc2oc(=O)c(C(C)=O)cc12
InChIInChI=1S/C17H19NO7/c1-3-24-17(23)14(8-19)18-7-10-4-11(21)5-15-13(10)6-12(9(2)20)16(22)25-15/h4-6,14,18-19,21H,3,7-8H2,1-2H3
InChIKeyPQKIIFDVHGNAHV-UHFFFAOYSA-N
XLogP0.71
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze ethyl 2-[(3-acetyl-7-hydroxy-2-oxochromen-5-yl)methylamino]-3-hydroxypropanoate 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 ethyl 2-[(3-acetyl-7-hydroxy-2-oxochromen-5-yl)methylamino]-3-hydroxypropanoate?
The IUPAC name of ethyl 2-[(3-acetyl-7-hydroxy-2-oxochromen-5-yl)methylamino]-3-hydroxypropanoate (CID 45357202) is ethyl 2-[(3-acetyl-7-hydroxy-2-oxochromen-5-yl)methylamino]-3-hydroxypropanoate.
What is the SMILES notation for ethyl 2-[(3-acetyl-7-hydroxy-2-oxochromen-5-yl)methylamino]-3-hydroxypropanoate?
The canonical SMILES for ethyl 2-[(3-acetyl-7-hydroxy-2-oxochromen-5-yl)methylamino]-3-hydroxypropanoate is CCOC(=O)C(CO)NCc1cc(O)cc2oc(=O)c(C(C)=O)cc12.
What is the InChIKey of ethyl 2-[(3-acetyl-7-hydroxy-2-oxochromen-5-yl)methylamino]-3-hydroxypropanoate?
The InChIKey is PQKIIFDVHGNAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO7/c1-3-24-17(23)14(8-19)18-7-10-4-11(21)5-15-13(10)6-12(9(2)20)16(22)25-15/h4-6,14,18-19,21H,3,7-8H2,1-2H3.
What are the key properties of ethyl 2-[(3-acetyl-7-hydroxy-2-oxochromen-5-yl)methylamino]-3-hydroxypropanoate?
ethyl 2-[(3-acetyl-7-hydroxy-2-oxochromen-5-yl)methylamino]-3-hydroxypropanoate has a molecular weight of 349.34 g/mol, XLogP of 0.71, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-acetyl-7-hydroxy-2-oxochromen-5-yl)methylamino]-3-hydroxypropanoate is sourced from PubChem (CID 45357202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).