2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxy-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide

C24H24ClNO6S — CID 24578321

IUPAC2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxy-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
SMILESCCCN(C(=O)COc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C24H24ClNO6S/c1-2-9-26(17-8-10-33(29,30)15-17)23(27)14-31-22-13-21-19(11-20(22)25)18(12-24(28)32-21)16-6-4-3-5-7-16/h3-7,11-13,17H,2,8-10,14-15H2,1H3
InChIKeyGNYXASLUBYAGBJ-UHFFFAOYSA-N
MW489.98 g/mol
LogP3.92
Rot. Bonds7

About 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxy-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide

2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxy-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide (PubChem CID 24578321) has the molecular formula C24H24ClNO6S and a molecular weight of 489.98 g/mol. Its IUPAC name is 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxy-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide.

Molecular Properties

Compound Name2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxy-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
PubChem CID24578321
Molecular FormulaC24H24ClNO6S
Molecular Weight489.98 g/mol
Exact Mass489.10
IUPAC Name2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxy-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
SMILESCCCN(C(=O)COc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C24H24ClNO6S/c1-2-9-26(17-8-10-33(29,30)15-17)23(27)14-31-22-13-21-19(11-20(22)25)18(12-24(28)32-21)16-6-4-3-5-7-16/h3-7,11-13,17H,2,8-10,14-15H2,1H3
InChIKeyGNYXASLUBYAGBJ-UHFFFAOYSA-N
XLogP3.92
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.98
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
CID 41069073
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxy-N-propylacetamide
CID 41290706
tert-butyl 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxyacetate
CID 988856
2-(2-chloro-4-nitrophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide
CID 7865974
2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxy-N-[3-(dimethylamino)propyl]acetamide
CID 4910456
N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 43030960
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-(2-phenylphenoxy)acetamide
CID 8501582
2-(2,4-dichlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 7259860
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(2-phenylphenoxy)acetamide
CID 41312184
2-(4-bromo-2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 16528139
N-benzyl-2-(4-chloro-2-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7493477
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(trifluoromethyl)phenoxy]acetamide
CID 134060267

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxy-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide?
The IUPAC name of 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxy-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide (CID 24578321) is 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxy-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide.
What is the SMILES notation for 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxy-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide?
The canonical SMILES for 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxy-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide is CCCN(C(=O)COc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxy-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide?
The InChIKey is GNYXASLUBYAGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO6S/c1-2-9-26(17-8-10-33(29,30)15-17)23(27)14-31-22-13-21-19(11-20(22)25)18(12-24(28)32-21)16-6-4-3-5-7-16/h3-7,11-13,17H,2,8-10,14-15H2,1H3.
What are the key properties of 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxy-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide?
2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxy-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide has a molecular weight of 489.98 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxy-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide is sourced from PubChem (CID 24578321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).