3-[(2-oxochromene-3-carbonyl)amino]propyl 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate

C25H25BrClNO6 — CID 19206108

IUPAC3-[(2-oxochromene-3-carbonyl)amino]propyl 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
SMILESCc1cc(OCCCC(=O)OCCCNC(=O)c2cc3ccccc3oc2=O)c(Br)c(C)c1Cl
InChIInChI=1S/C25H25BrClNO6/c1-15-13-20(22(26)16(2)23(15)27)32-11-5-9-21(29)33-12-6-10-28-24(30)18-14-17-7-3-4-8-19(17)34-25(18)31/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3,(H,28,30)
InChIKeyVVOYZZYBIXUANU-UHFFFAOYSA-N
MW550.83 g/mol
LogP5.35
Rot. Bonds10

About 3-[(2-oxochromene-3-carbonyl)amino]propyl 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate

3-[(2-oxochromene-3-carbonyl)amino]propyl 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate (PubChem CID 19206108) has the molecular formula C25H25BrClNO6 and a molecular weight of 550.83 g/mol. Its IUPAC name is 3-[(2-oxochromene-3-carbonyl)amino]propyl 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate.

Molecular Properties

Compound Name3-[(2-oxochromene-3-carbonyl)amino]propyl 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
PubChem CID19206108
Molecular FormulaC25H25BrClNO6
Molecular Weight550.83 g/mol
Exact Mass549.06
IUPAC Name3-[(2-oxochromene-3-carbonyl)amino]propyl 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
SMILESCc1cc(OCCCC(=O)OCCCNC(=O)c2cc3ccccc3oc2=O)c(Br)c(C)c1Cl
InChIInChI=1S/C25H25BrClNO6/c1-15-13-20(22(26)16(2)23(15)27)32-11-5-9-21(29)33-12-6-10-28-24(30)18-14-17-7-3-4-8-19(17)34-25(18)31/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3,(H,28,30)
InChIKeyVVOYZZYBIXUANU-UHFFFAOYSA-N
XLogP5.35
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.83
LogP ≤ 55.35
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 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate 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-(2,4-dibromophenoxy)acetate
CID 19179701
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-[(2-oxochromene-3-carbonyl)amino]propyl 3,4-dichlorobenzoate
CID 19182213
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 furan-2-carboxylate
CID 19182205
(4-phenylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206075
3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206107
methyl 6-[(6-bromo-2-oxochromene-3-carbonyl)amino]hexanoate
CID 3803342
2-oxo-N-pent-3-ynylchromene-3-carboxamide
CID 115977302
(2-phenylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206077

Frequently Asked Questions

What is the IUPAC name of 3-[(2-oxochromene-3-carbonyl)amino]propyl 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate?
The IUPAC name of 3-[(2-oxochromene-3-carbonyl)amino]propyl 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate (CID 19206108) is 3-[(2-oxochromene-3-carbonyl)amino]propyl 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate.
What is the SMILES notation for 3-[(2-oxochromene-3-carbonyl)amino]propyl 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate?
The canonical SMILES for 3-[(2-oxochromene-3-carbonyl)amino]propyl 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate is Cc1cc(OCCCC(=O)OCCCNC(=O)c2cc3ccccc3oc2=O)c(Br)c(C)c1Cl.
What is the InChIKey of 3-[(2-oxochromene-3-carbonyl)amino]propyl 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate?
The InChIKey is VVOYZZYBIXUANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrClNO6/c1-15-13-20(22(26)16(2)23(15)27)32-11-5-9-21(29)33-12-6-10-28-24(30)18-14-17-7-3-4-8-19(17)34-25(18)31/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3,(H,28,30).
What are the key properties of 3-[(2-oxochromene-3-carbonyl)amino]propyl 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate?
3-[(2-oxochromene-3-carbonyl)amino]propyl 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate has a molecular weight of 550.83 g/mol, XLogP of 5.35, 10 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 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate is sourced from PubChem (CID 19206108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).