[2-(butylamino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate

C17H19NO5 — CID 8729302

IUPAC[2-(butylamino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
SMILESCCCCNC(=O)COC(=O)c1cc(=O)c2cc(C)ccc2o1
InChIInChI=1S/C17H19NO5/c1-3-4-7-18-16(20)10-22-17(21)15-9-13(19)12-8-11(2)5-6-14(12)23-15/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,18,20)
InChIKeyAJSZCLGDMRGEOL-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.17
Rot. Bonds6

About [2-(butylamino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate

[2-(butylamino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate (PubChem CID 8729302) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
PubChem CID8729302
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name[2-(butylamino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
SMILESCCCCNC(=O)COC(=O)c1cc(=O)c2cc(C)ccc2o1
InChIInChI=1S/C17H19NO5/c1-3-4-7-18-16(20)10-22-17(21)15-9-13(19)12-8-11(2)5-6-14(12)23-15/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,18,20)
InChIKeyAJSZCLGDMRGEOL-UHFFFAOYSA-N
XLogP2.17
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(pentylamino)ethyl] 6-chloro-4-oxochromene-2-carboxylate
CID 8541109
[2-(ethylcarbamoylamino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8729510
[2-oxo-2-(4-propylphenyl)ethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8729253
methyl 6-methyl-4-oxochromene-2-carboxylate
CID 7021690
[2-(2,6-difluoroanilino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8728811
[2-(2-ethoxyanilino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8728814
[2-(2,5-dimethylanilino)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate
CID 8876580
[2-(4-cyanoanilino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8728970
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8728915
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 9381012
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8729103
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 6-chloro-4-oxochromene-2-carboxylate
CID 8876830

Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate?
The IUPAC name of [2-(butylamino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate (CID 8729302) is [2-(butylamino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate?
The canonical SMILES for [2-(butylamino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate is CCCCNC(=O)COC(=O)c1cc(=O)c2cc(C)ccc2o1.
What is the InChIKey of [2-(butylamino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate?
The InChIKey is AJSZCLGDMRGEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-3-4-7-18-16(20)10-22-17(21)15-9-13(19)12-8-11(2)5-6-14(12)23-15/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,18,20).
What are the key properties of [2-(butylamino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate?
[2-(butylamino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate is sourced from PubChem (CID 8729302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).