[4-methyl-2-oxo-8-(propanoylamino)chromen-7-yl] propanoate

C16H17NO5 — CID 4223974

IUPAC[4-methyl-2-oxo-8-(propanoylamino)chromen-7-yl] propanoate
SMILESCCC(=O)Nc1c(OC(=O)CC)ccc2c(C)cc(=O)oc12
InChIInChI=1S/C16H17NO5/c1-4-12(18)17-15-11(21-13(19)5-2)7-6-10-9(3)8-14(20)22-16(10)15/h6-8H,4-5H2,1-3H3,(H,17,18)
InChIKeyIBEIGVXFRAZZHD-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.77
Rot. Bonds4

About [4-methyl-2-oxo-8-(propanoylamino)chromen-7-yl] propanoate

[4-methyl-2-oxo-8-(propanoylamino)chromen-7-yl] propanoate (PubChem CID 4223974) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is [4-methyl-2-oxo-8-(propanoylamino)chromen-7-yl] propanoate.

Molecular Properties

Compound Name[4-methyl-2-oxo-8-(propanoylamino)chromen-7-yl] propanoate
PubChem CID4223974
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name[4-methyl-2-oxo-8-(propanoylamino)chromen-7-yl] propanoate
SMILESCCC(=O)Nc1c(OC(=O)CC)ccc2c(C)cc(=O)oc12
InChIInChI=1S/C16H17NO5/c1-4-12(18)17-15-11(21-13(19)5-2)7-6-10-9(3)8-14(20)22-16(10)15/h6-8H,4-5H2,1-3H3,(H,17,18)
InChIKeyIBEIGVXFRAZZHD-UHFFFAOYSA-N
XLogP2.77
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-methyl-2-oxo-8-(propanoylamino)chromen-7-yl] propanoate 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 [4-methyl-2-oxo-8-(propanoylamino)chromen-7-yl] propanoate?
The IUPAC name of [4-methyl-2-oxo-8-(propanoylamino)chromen-7-yl] propanoate (CID 4223974) is [4-methyl-2-oxo-8-(propanoylamino)chromen-7-yl] propanoate.
What is the SMILES notation for [4-methyl-2-oxo-8-(propanoylamino)chromen-7-yl] propanoate?
The canonical SMILES for [4-methyl-2-oxo-8-(propanoylamino)chromen-7-yl] propanoate is CCC(=O)Nc1c(OC(=O)CC)ccc2c(C)cc(=O)oc12.
What is the InChIKey of [4-methyl-2-oxo-8-(propanoylamino)chromen-7-yl] propanoate?
The InChIKey is IBEIGVXFRAZZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c1-4-12(18)17-15-11(21-13(19)5-2)7-6-10-9(3)8-14(20)22-16(10)15/h6-8H,4-5H2,1-3H3,(H,17,18).
What are the key properties of [4-methyl-2-oxo-8-(propanoylamino)chromen-7-yl] propanoate?
[4-methyl-2-oxo-8-(propanoylamino)chromen-7-yl] propanoate has a molecular weight of 303.31 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-oxo-8-(propanoylamino)chromen-7-yl] propanoate is sourced from PubChem (CID 4223974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).