methyl (2R)-2-(2-cyclohexylethynyl)-4-oxo-3H-chromene-2-carboxylate

C19H20O4 — CID 162778641

IUPACmethyl (2R)-2-(2-cyclohexylethynyl)-4-oxo-3H-chromene-2-carboxylate
SMILESCOC(=O)[C@]1(C#CC2CCCCC2)CC(=O)c2ccccc2O1
InChIInChI=1S/C19H20O4/c1-22-18(21)19(12-11-14-7-3-2-4-8-14)13-16(20)15-9-5-6-10-17(15)23-19/h5-6,9-10,14H,2-4,7-8,13H2,1H3/t19-/m0/s1
InChIKeyRNXWFMOGPXUQFC-IBGZPJMESA-N
MW312.36 g/mol
LogP3.15
Rot. Bonds1

About methyl (2R)-2-(2-cyclohexylethynyl)-4-oxo-3H-chromene-2-carboxylate

methyl (2R)-2-(2-cyclohexylethynyl)-4-oxo-3H-chromene-2-carboxylate (PubChem CID 162778641) has the molecular formula C19H20O4 and a molecular weight of 312.36 g/mol. Its IUPAC name is methyl (2R)-2-(2-cyclohexylethynyl)-4-oxo-3H-chromene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-2-(2-cyclohexylethynyl)-4-oxo-3H-chromene-2-carboxylate
PubChem CID162778641
Molecular FormulaC19H20O4
Molecular Weight312.36 g/mol
Exact Mass312.14
IUPAC Namemethyl (2R)-2-(2-cyclohexylethynyl)-4-oxo-3H-chromene-2-carboxylate
SMILESCOC(=O)[C@]1(C#CC2CCCCC2)CC(=O)c2ccccc2O1
InChIInChI=1S/C19H20O4/c1-22-18(21)19(12-11-14-7-3-2-4-8-14)13-16(20)15-9-5-6-10-17(15)23-19/h5-6,9-10,14H,2-4,7-8,13H2,1H3/t19-/m0/s1
InChIKeyRNXWFMOGPXUQFC-IBGZPJMESA-N
XLogP3.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[2-(4-chlorophenyl)ethynyl]-4-oxo-3H-chromene-2-carboxylate
CID 162778595
methyl (2R)-6-(2-cyclopropylethynyl)-4-oxo-2-(2-phenylethynyl)-3H-chromene-2-carboxylate
CID 162778643
methyl (2S)-2-hydroxy-4-oxo-3H-chromene-2-carboxylate
CID 7443223
dimethyl (1R,2R,11R,12R)-10,13-dioxo-3,20-dioxapentacyclo[10.8.0.02,11.04,9.014,19]icosa-4,6,8,14,16,18-hexaene-1,2-dicarboxylate
CID 101464223
cyclohexyl 3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 55360247
N-cyclopentyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxamide
CID 46353341
2,2-dimethyl-3H-chromen-4-one;ethane
CID 90690524
1'-(2-cyclopentylacetyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90585833
(1'S,2R,5'R,6'R)-4-oxo-N-propan-2-ylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
CID 92580086
(2R)-2-(dimethoxymethyl)-2-methyl-3H-chromen-4-one
CID 124578802
2-(cyclobutylmethyl)-2-methyl-3H-chromen-4-one
CID 114671506
methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 907846

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(2-cyclohexylethynyl)-4-oxo-3H-chromene-2-carboxylate?
The IUPAC name of methyl (2R)-2-(2-cyclohexylethynyl)-4-oxo-3H-chromene-2-carboxylate (CID 162778641) is methyl (2R)-2-(2-cyclohexylethynyl)-4-oxo-3H-chromene-2-carboxylate.
What is the SMILES notation for methyl (2R)-2-(2-cyclohexylethynyl)-4-oxo-3H-chromene-2-carboxylate?
The canonical SMILES for methyl (2R)-2-(2-cyclohexylethynyl)-4-oxo-3H-chromene-2-carboxylate is COC(=O)[C@]1(C#CC2CCCCC2)CC(=O)c2ccccc2O1.
What is the InChIKey of methyl (2R)-2-(2-cyclohexylethynyl)-4-oxo-3H-chromene-2-carboxylate?
The InChIKey is RNXWFMOGPXUQFC-IBGZPJMESA-N. The full InChI is InChI=1S/C19H20O4/c1-22-18(21)19(12-11-14-7-3-2-4-8-14)13-16(20)15-9-5-6-10-17(15)23-19/h5-6,9-10,14H,2-4,7-8,13H2,1H3/t19-/m0/s1.
What are the key properties of methyl (2R)-2-(2-cyclohexylethynyl)-4-oxo-3H-chromene-2-carboxylate?
methyl (2R)-2-(2-cyclohexylethynyl)-4-oxo-3H-chromene-2-carboxylate has a molecular weight of 312.36 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(2-cyclohexylethynyl)-4-oxo-3H-chromene-2-carboxylate is sourced from PubChem (CID 162778641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).