3-[(2-oxochromene-3-carbonyl)amino]propyl benzoate

C20H17NO5 — CID 19189384

IUPAC3-[(2-oxochromene-3-carbonyl)amino]propyl benzoate
SMILESO=C(OCCCNC(=O)c1cc2ccccc2oc1=O)c1ccccc1
InChIInChI=1S/C20H17NO5/c22-18(16-13-15-9-4-5-10-17(15)26-20(16)24)21-11-6-12-25-19(23)14-7-2-1-3-8-14/h1-5,7-10,13H,6,11-12H2,(H,21,22)
InChIKeyUVAJBEKBBUHOPZ-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.77
Rot. Bonds6

About 3-[(2-oxochromene-3-carbonyl)amino]propyl benzoate

3-[(2-oxochromene-3-carbonyl)amino]propyl benzoate (PubChem CID 19189384) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is 3-[(2-oxochromene-3-carbonyl)amino]propyl benzoate.

Molecular Properties

Compound Name3-[(2-oxochromene-3-carbonyl)amino]propyl benzoate
PubChem CID19189384
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name3-[(2-oxochromene-3-carbonyl)amino]propyl benzoate
SMILESO=C(OCCCNC(=O)c1cc2ccccc2oc1=O)c1ccccc1
InChIInChI=1S/C20H17NO5/c22-18(16-13-15-9-4-5-10-17(15)26-20(16)24)21-11-6-12-25-19(23)14-7-2-1-3-8-14/h1-5,7-10,13H,6,11-12H2,(H,21,22)
InChIKeyUVAJBEKBBUHOPZ-UHFFFAOYSA-N
XLogP2.77
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.77
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 3-[(2-oxochromene-3-carbonyl)amino]propyl benzoate with MolForge

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

Launch Full Analysis

Related Compounds

3-[(2-oxochromene-3-carbonyl)amino]propyl 3,4-dichlorobenzoate
CID 19182213
3-[(2-oxochromene-3-carbonyl)amino]propyl furan-2-carboxylate
CID 19182205
N-[2-(2-fluorophenoxy)ethyl]-2-oxochromene-3-carboxamide
CID 18113602
N-(2-naphthalen-1-yloxyethyl)-2-oxochromene-3-carboxamide
CID 19174708
3-[(2-oxochromene-3-carbonyl)amino]propyl 2-(4-propan-2-ylphenoxy)acetate
CID 19179789
3-[(2-oxochromene-3-carbonyl)amino]propyl 2-(2,4-dibromophenoxy)acetate
CID 19179701
2-oxo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]chromene-3-carboxamide
CID 56742375
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] benzoate
CID 19185803
N-[3-(3-ethoxypropylcarbamoyl)phenyl]-2-oxochromene-3-carboxamide
CID 55801625
2-benzamidoethyl 1-benzofuran-2-carboxylate
CID 569920
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] benzoate
CID 19185805
N-[[4-(butylcarbamoyl)phenyl]methyl]-2-oxochromene-3-carboxamide
CID 86986297

Frequently Asked Questions

What is the IUPAC name of 3-[(2-oxochromene-3-carbonyl)amino]propyl benzoate?
The IUPAC name of 3-[(2-oxochromene-3-carbonyl)amino]propyl benzoate (CID 19189384) is 3-[(2-oxochromene-3-carbonyl)amino]propyl benzoate.
What is the SMILES notation for 3-[(2-oxochromene-3-carbonyl)amino]propyl benzoate?
The canonical SMILES for 3-[(2-oxochromene-3-carbonyl)amino]propyl benzoate is O=C(OCCCNC(=O)c1cc2ccccc2oc1=O)c1ccccc1.
What is the InChIKey of 3-[(2-oxochromene-3-carbonyl)amino]propyl benzoate?
The InChIKey is UVAJBEKBBUHOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5/c22-18(16-13-15-9-4-5-10-17(15)26-20(16)24)21-11-6-12-25-19(23)14-7-2-1-3-8-14/h1-5,7-10,13H,6,11-12H2,(H,21,22).
What are the key properties of 3-[(2-oxochromene-3-carbonyl)amino]propyl benzoate?
3-[(2-oxochromene-3-carbonyl)amino]propyl benzoate has a molecular weight of 351.36 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-oxochromene-3-carbonyl)amino]propyl benzoate is sourced from PubChem (CID 19189384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).