3-[(2-oxochromene-3-carbonyl)amino]propyl 2-(4-propan-2-ylphenoxy)acetate

C24H25NO6 — CID 19179789

IUPAC3-[(2-oxochromene-3-carbonyl)amino]propyl 2-(4-propan-2-ylphenoxy)acetate
SMILESCC(C)c1ccc(OCC(=O)OCCCNC(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C24H25NO6/c1-16(2)17-8-10-19(11-9-17)30-15-22(26)29-13-5-12-25-23(27)20-14-18-6-3-4-7-21(18)31-24(20)28/h3-4,6-11,14,16H,5,12-13,15H2,1-2H3,(H,25,27)
InChIKeyXVTQSKASHCBLBF-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.66
Rot. Bonds9

About 3-[(2-oxochromene-3-carbonyl)amino]propyl 2-(4-propan-2-ylphenoxy)acetate

3-[(2-oxochromene-3-carbonyl)amino]propyl 2-(4-propan-2-ylphenoxy)acetate (PubChem CID 19179789) has the molecular formula C24H25NO6 and a molecular weight of 423.47 g/mol. Its IUPAC name is 3-[(2-oxochromene-3-carbonyl)amino]propyl 2-(4-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name3-[(2-oxochromene-3-carbonyl)amino]propyl 2-(4-propan-2-ylphenoxy)acetate
PubChem CID19179789
Molecular FormulaC24H25NO6
Molecular Weight423.47 g/mol
Exact Mass423.17
IUPAC Name3-[(2-oxochromene-3-carbonyl)amino]propyl 2-(4-propan-2-ylphenoxy)acetate
SMILESCC(C)c1ccc(OCC(=O)OCCCNC(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C24H25NO6/c1-16(2)17-8-10-19(11-9-17)30-15-22(26)29-13-5-12-25-23(27)20-14-18-6-3-4-7-21(18)31-24(20)28/h3-4,6-11,14,16H,5,12-13,15H2,1-2H3,(H,25,27)
InChIKeyXVTQSKASHCBLBF-UHFFFAOYSA-N
XLogP3.66
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.66
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'}

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Related Compounds

3-[(2-oxochromene-3-carbonyl)amino]propyl 2-(2,4-dibromophenoxy)acetate
CID 19179701
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186877
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-oxochromene-3-carboxamide
CID 154578174
3-[(2-oxochromene-3-carbonyl)amino]propyl benzoate
CID 19189384
[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186881
3-[(2-oxochromene-3-carbonyl)amino]propyl 3,4-dichlorobenzoate
CID 19182213
[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186886
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(3-propan-2-ylphenoxy)acetate
CID 19187271
3-[(2-oxochromene-3-carbonyl)amino]propyl furan-2-carboxylate
CID 19182205
3-[(2-oxochromene-3-carbonyl)amino]propyl 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206108
2-oxo-N-[(4-propoxyphenyl)methyl]chromene-3-carboxamide
CID 110793766
2-oxo-N-(4-propan-2-ylphenyl)chromene-3-carboxamide
CID 724176

Frequently Asked Questions

What is the IUPAC name of 3-[(2-oxochromene-3-carbonyl)amino]propyl 2-(4-propan-2-ylphenoxy)acetate?
The IUPAC name of 3-[(2-oxochromene-3-carbonyl)amino]propyl 2-(4-propan-2-ylphenoxy)acetate (CID 19179789) is 3-[(2-oxochromene-3-carbonyl)amino]propyl 2-(4-propan-2-ylphenoxy)acetate.
What is the SMILES notation for 3-[(2-oxochromene-3-carbonyl)amino]propyl 2-(4-propan-2-ylphenoxy)acetate?
The canonical SMILES for 3-[(2-oxochromene-3-carbonyl)amino]propyl 2-(4-propan-2-ylphenoxy)acetate is CC(C)c1ccc(OCC(=O)OCCCNC(=O)c2cc3ccccc3oc2=O)cc1.
What is the InChIKey of 3-[(2-oxochromene-3-carbonyl)amino]propyl 2-(4-propan-2-ylphenoxy)acetate?
The InChIKey is XVTQSKASHCBLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO6/c1-16(2)17-8-10-19(11-9-17)30-15-22(26)29-13-5-12-25-23(27)20-14-18-6-3-4-7-21(18)31-24(20)28/h3-4,6-11,14,16H,5,12-13,15H2,1-2H3,(H,25,27).
What are the key properties of 3-[(2-oxochromene-3-carbonyl)amino]propyl 2-(4-propan-2-ylphenoxy)acetate?
3-[(2-oxochromene-3-carbonyl)amino]propyl 2-(4-propan-2-ylphenoxy)acetate has a molecular weight of 423.47 g/mol, XLogP of 3.66, 9 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-(4-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 19179789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).