3-[(2-oxochromene-3-carbonyl)amino]propyl 2-(2,4-dibromophenoxy)acetate

C21H17Br2NO6 — CID 19179701

IUPAC3-[(2-oxochromene-3-carbonyl)amino]propyl 2-(2,4-dibromophenoxy)acetate
SMILESO=C(COc1ccc(Br)cc1Br)OCCCNC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C21H17Br2NO6/c22-14-6-7-18(16(23)11-14)29-12-19(25)28-9-3-8-24-20(26)15-10-13-4-1-2-5-17(13)30-21(15)27/h1-2,4-7,10-11H,3,8-9,12H2,(H,24,26)
InChIKeyQNPHQPUUTYIIGX-UHFFFAOYSA-N
MW539.18 g/mol
LogP4.06
Rot. Bonds8

About 3-[(2-oxochromene-3-carbonyl)amino]propyl 2-(2,4-dibromophenoxy)acetate

3-[(2-oxochromene-3-carbonyl)amino]propyl 2-(2,4-dibromophenoxy)acetate (PubChem CID 19179701) has the molecular formula C21H17Br2NO6 and a molecular weight of 539.18 g/mol. Its IUPAC name is 3-[(2-oxochromene-3-carbonyl)amino]propyl 2-(2,4-dibromophenoxy)acetate.

Molecular Properties

Compound Name3-[(2-oxochromene-3-carbonyl)amino]propyl 2-(2,4-dibromophenoxy)acetate
PubChem CID19179701
Molecular FormulaC21H17Br2NO6
Molecular Weight539.18 g/mol
Exact Mass536.94
IUPAC Name3-[(2-oxochromene-3-carbonyl)amino]propyl 2-(2,4-dibromophenoxy)acetate
SMILESO=C(COc1ccc(Br)cc1Br)OCCCNC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C21H17Br2NO6/c22-14-6-7-18(16(23)11-14)29-12-19(25)28-9-3-8-24-20(26)15-10-13-4-1-2-5-17(13)30-21(15)27/h1-2,4-7,10-11H,3,8-9,12H2,(H,24,26)
InChIKeyQNPHQPUUTYIIGX-UHFFFAOYSA-N
XLogP4.06
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.18
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-(2,4-dibromophenoxy)acetate 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 2-(4-propan-2-ylphenoxy)acetate
CID 19179789
3-[(2-oxochromene-3-carbonyl)amino]propyl benzoate
CID 19189384
[3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate
CID 19187026
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 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206108
3-[(2-oxochromene-3-carbonyl)amino]propyl 3,4-dichlorobenzoate
CID 19182213
[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromophenoxy)acetate
CID 19180582
3-[(2-oxochromene-3-carbonyl)amino]propyl furan-2-carboxylate
CID 19182205
6-bromo-2-oxo-N-(3-phenylpropyl)chromene-3-carboxamide
CID 3816186
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate
CID 19187027
[2-[2-[(2-oxochromene-3-carbonyl)amino]ethylcarbamoyl]phenyl] acetate
CID 6612133

Frequently Asked Questions

What is the IUPAC name of 3-[(2-oxochromene-3-carbonyl)amino]propyl 2-(2,4-dibromophenoxy)acetate?
The IUPAC name of 3-[(2-oxochromene-3-carbonyl)amino]propyl 2-(2,4-dibromophenoxy)acetate (CID 19179701) is 3-[(2-oxochromene-3-carbonyl)amino]propyl 2-(2,4-dibromophenoxy)acetate.
What is the SMILES notation for 3-[(2-oxochromene-3-carbonyl)amino]propyl 2-(2,4-dibromophenoxy)acetate?
The canonical SMILES for 3-[(2-oxochromene-3-carbonyl)amino]propyl 2-(2,4-dibromophenoxy)acetate is O=C(COc1ccc(Br)cc1Br)OCCCNC(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of 3-[(2-oxochromene-3-carbonyl)amino]propyl 2-(2,4-dibromophenoxy)acetate?
The InChIKey is QNPHQPUUTYIIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Br2NO6/c22-14-6-7-18(16(23)11-14)29-12-19(25)28-9-3-8-24-20(26)15-10-13-4-1-2-5-17(13)30-21(15)27/h1-2,4-7,10-11H,3,8-9,12H2,(H,24,26).
What are the key properties of 3-[(2-oxochromene-3-carbonyl)amino]propyl 2-(2,4-dibromophenoxy)acetate?
3-[(2-oxochromene-3-carbonyl)amino]propyl 2-(2,4-dibromophenoxy)acetate has a molecular weight of 539.18 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-oxochromene-3-carbonyl)amino]propyl 2-(2,4-dibromophenoxy)acetate is sourced from PubChem (CID 19179701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).