2-[(4,4-dimethyl-2-oxo-3H-chromen-6-yl)oxy]-N-propylacetamide

C16H21NO4 — CID 126837449

IUPAC2-[(4,4-dimethyl-2-oxo-3H-chromen-6-yl)oxy]-N-propylacetamide
SMILESCCCNC(=O)COc1ccc2c(c1)C(C)(C)CC(=O)O2
InChIInChI=1S/C16H21NO4/c1-4-7-17-14(18)10-20-11-5-6-13-12(8-11)16(2,3)9-15(19)21-13/h5-6,8H,4,7,9-10H2,1-3H3,(H,17,18)
InChIKeyRWYVJTBDPACGJK-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.18
Rot. Bonds5

About 2-[(4,4-dimethyl-2-oxo-3H-chromen-6-yl)oxy]-N-propylacetamide

2-[(4,4-dimethyl-2-oxo-3H-chromen-6-yl)oxy]-N-propylacetamide (PubChem CID 126837449) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[(4,4-dimethyl-2-oxo-3H-chromen-6-yl)oxy]-N-propylacetamide.

Molecular Properties

Compound Name2-[(4,4-dimethyl-2-oxo-3H-chromen-6-yl)oxy]-N-propylacetamide
PubChem CID126837449
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-[(4,4-dimethyl-2-oxo-3H-chromen-6-yl)oxy]-N-propylacetamide
SMILESCCCNC(=O)COc1ccc2c(c1)C(C)(C)CC(=O)O2
InChIInChI=1S/C16H21NO4/c1-4-7-17-14(18)10-20-11-5-6-13-12(8-11)16(2,3)9-15(19)21-13/h5-6,8H,4,7,9-10H2,1-3H3,(H,17,18)
InChIKeyRWYVJTBDPACGJK-UHFFFAOYSA-N
XLogP2.18
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chlorophenoxy)-N-propylacetamide
CID 47001598
2-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-N-propylacetamide
CID 9163185
ethyl 4-methyl-2-oxo-6-phenylmethoxy-3H-chromene-4-carboxylate
CID 11302231
2-methyl-4-[2-oxo-2-(propylamino)ethoxy]benzoic acid
CID 107671260
N-butyl-2-(4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-yl)oxyacetamide
CID 22427225
2-[[3-(ethylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]-N-propylacetamide
CID 63094817
2-(3-iodophenoxy)-N-propylacetamide
CID 60626728
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-propylacetamide
CID 30128294
2-[3-(hydroxymethyl)phenoxy]-N-propylacetamide
CID 28561994
2-[(2,2-dimethyl-4-oxo-3H-chromen-6-yl)oxy]-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide
CID 6619196
2-(3-propan-2-ylphenoxy)-N-propylacetamide
CID 60624182
2-[[2-(4-phenylphenoxy)acetyl]amino]-N-propylacetamide
CID 9163146

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dimethyl-2-oxo-3H-chromen-6-yl)oxy]-N-propylacetamide?
The IUPAC name of 2-[(4,4-dimethyl-2-oxo-3H-chromen-6-yl)oxy]-N-propylacetamide (CID 126837449) is 2-[(4,4-dimethyl-2-oxo-3H-chromen-6-yl)oxy]-N-propylacetamide.
What is the SMILES notation for 2-[(4,4-dimethyl-2-oxo-3H-chromen-6-yl)oxy]-N-propylacetamide?
The canonical SMILES for 2-[(4,4-dimethyl-2-oxo-3H-chromen-6-yl)oxy]-N-propylacetamide is CCCNC(=O)COc1ccc2c(c1)C(C)(C)CC(=O)O2.
What is the InChIKey of 2-[(4,4-dimethyl-2-oxo-3H-chromen-6-yl)oxy]-N-propylacetamide?
The InChIKey is RWYVJTBDPACGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-4-7-17-14(18)10-20-11-5-6-13-12(8-11)16(2,3)9-15(19)21-13/h5-6,8H,4,7,9-10H2,1-3H3,(H,17,18).
What are the key properties of 2-[(4,4-dimethyl-2-oxo-3H-chromen-6-yl)oxy]-N-propylacetamide?
2-[(4,4-dimethyl-2-oxo-3H-chromen-6-yl)oxy]-N-propylacetamide has a molecular weight of 291.35 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-dimethyl-2-oxo-3H-chromen-6-yl)oxy]-N-propylacetamide is sourced from PubChem (CID 126837449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).