2-[(2-oxochromene-3-carbonyl)amino]ethyl butanoate

C16H17NO5 — CID 2058422

IUPAC2-[(2-oxochromene-3-carbonyl)amino]ethyl butanoate
SMILESCCCC(=O)OCCNC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C16H17NO5/c1-2-5-14(18)21-9-8-17-15(19)12-10-11-6-3-4-7-13(11)22-16(12)20/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,17,19)
InChIKeyVSZDAQXXVZXYGI-UHFFFAOYSA-N
MW303.31 g/mol
LogP1.87
Rot. Bonds6

About 2-[(2-oxochromene-3-carbonyl)amino]ethyl butanoate

2-[(2-oxochromene-3-carbonyl)amino]ethyl butanoate (PubChem CID 2058422) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is 2-[(2-oxochromene-3-carbonyl)amino]ethyl butanoate.

Molecular Properties

Compound Name2-[(2-oxochromene-3-carbonyl)amino]ethyl butanoate
PubChem CID2058422
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name2-[(2-oxochromene-3-carbonyl)amino]ethyl butanoate
SMILESCCCC(=O)OCCNC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C16H17NO5/c1-2-5-14(18)21-9-8-17-15(19)12-10-11-6-3-4-7-13(11)22-16(12)20/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,17,19)
InChIKeyVSZDAQXXVZXYGI-UHFFFAOYSA-N
XLogP1.87
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(2-oxochromene-3-carbonyl)amino]ethyl butanoate 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 2-[(2-oxochromene-3-carbonyl)amino]ethyl butanoate?
The IUPAC name of 2-[(2-oxochromene-3-carbonyl)amino]ethyl butanoate (CID 2058422) is 2-[(2-oxochromene-3-carbonyl)amino]ethyl butanoate.
What is the SMILES notation for 2-[(2-oxochromene-3-carbonyl)amino]ethyl butanoate?
The canonical SMILES for 2-[(2-oxochromene-3-carbonyl)amino]ethyl butanoate is CCCC(=O)OCCNC(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of 2-[(2-oxochromene-3-carbonyl)amino]ethyl butanoate?
The InChIKey is VSZDAQXXVZXYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c1-2-5-14(18)21-9-8-17-15(19)12-10-11-6-3-4-7-13(11)22-16(12)20/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,17,19).
What are the key properties of 2-[(2-oxochromene-3-carbonyl)amino]ethyl butanoate?
2-[(2-oxochromene-3-carbonyl)amino]ethyl butanoate has a molecular weight of 303.31 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-oxochromene-3-carbonyl)amino]ethyl butanoate is sourced from PubChem (CID 2058422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).