methyl (2R)-6-(2-cyclopropylethynyl)-4-oxo-2-(2-phenylethynyl)-3H-chromene-2-carboxylate

C24H18O4 — CID 162778643

IUPACmethyl (2R)-6-(2-cyclopropylethynyl)-4-oxo-2-(2-phenylethynyl)-3H-chromene-2-carboxylate
SMILESCOC(=O)[C@]1(C#Cc2ccccc2)CC(=O)c2cc(C#CC3CC3)ccc2O1
InChIInChI=1S/C24H18O4/c1-27-23(26)24(14-13-17-5-3-2-4-6-17)16-21(25)20-15-19(10-9-18-7-8-18)11-12-22(20)28-24/h2-6,11-12,15,18H,7-8,16H2,1H3/t24-/m0/s1
InChIKeyKHLOATORFXKZIE-DEOSSOPVSA-N
MW370.40 g/mol
LogP3.38
Rot. Bonds1

About methyl (2R)-6-(2-cyclopropylethynyl)-4-oxo-2-(2-phenylethynyl)-3H-chromene-2-carboxylate

methyl (2R)-6-(2-cyclopropylethynyl)-4-oxo-2-(2-phenylethynyl)-3H-chromene-2-carboxylate (PubChem CID 162778643) has the molecular formula C24H18O4 and a molecular weight of 370.40 g/mol. Its IUPAC name is methyl (2R)-6-(2-cyclopropylethynyl)-4-oxo-2-(2-phenylethynyl)-3H-chromene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-6-(2-cyclopropylethynyl)-4-oxo-2-(2-phenylethynyl)-3H-chromene-2-carboxylate
PubChem CID162778643
Molecular FormulaC24H18O4
Molecular Weight370.40 g/mol
Exact Mass370.12
IUPAC Namemethyl (2R)-6-(2-cyclopropylethynyl)-4-oxo-2-(2-phenylethynyl)-3H-chromene-2-carboxylate
SMILESCOC(=O)[C@]1(C#Cc2ccccc2)CC(=O)c2cc(C#CC3CC3)ccc2O1
InChIInChI=1S/C24H18O4/c1-27-23(26)24(14-13-17-5-3-2-4-6-17)16-21(25)20-15-19(10-9-18-7-8-18)11-12-22(20)28-24/h2-6,11-12,15,18H,7-8,16H2,1H3/t24-/m0/s1
InChIKeyKHLOATORFXKZIE-DEOSSOPVSA-N
XLogP3.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2R)-6-(2-cyclopropylethynyl)-4-oxo-2-(2-phenylethynyl)-3H-chromene-2-carboxylate with MolForge

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Related Compounds

methyl (2R)-2-[2-(4-chlorophenyl)ethynyl]-4-oxo-3H-chromene-2-carboxylate
CID 162778595
methyl (2R)-2-(2-cyclohexylethynyl)-4-oxo-3H-chromene-2-carboxylate
CID 162778641
4-[2-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)ethynyl]benzoic acid
CID 67553053
methyl (2S)-2-hydroxy-4-oxo-3H-chromene-2-carboxylate
CID 7443223
dimethyl (2S,5R)-5-phenyl-2-(2-phenylethynyl)oxolane-3,3-dicarboxylate
CID 11222265
6-hydroxy-2-methoxy-2-phenyl-3H-chromen-4-one
CID 174473612
3-(2-cyclohexylethynyl)benzoic acid
CID 140982933
methyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate
CID 11253195
CID 88955622
CID 88955622
2-phenylethynylcyclooctane
CID 71426639
4-(2-naphthalen-2-ylethynyl)piperidine-1-carboxylic acid
CID 67084390
2-[2-carboxy-5-(2-phenylethynyl)phenyl]-4-(2-phenylethynyl)benzoic acid
CID 22140199

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-6-(2-cyclopropylethynyl)-4-oxo-2-(2-phenylethynyl)-3H-chromene-2-carboxylate?
The IUPAC name of methyl (2R)-6-(2-cyclopropylethynyl)-4-oxo-2-(2-phenylethynyl)-3H-chromene-2-carboxylate (CID 162778643) is methyl (2R)-6-(2-cyclopropylethynyl)-4-oxo-2-(2-phenylethynyl)-3H-chromene-2-carboxylate.
What is the SMILES notation for methyl (2R)-6-(2-cyclopropylethynyl)-4-oxo-2-(2-phenylethynyl)-3H-chromene-2-carboxylate?
The canonical SMILES for methyl (2R)-6-(2-cyclopropylethynyl)-4-oxo-2-(2-phenylethynyl)-3H-chromene-2-carboxylate is COC(=O)[C@]1(C#Cc2ccccc2)CC(=O)c2cc(C#CC3CC3)ccc2O1.
What is the InChIKey of methyl (2R)-6-(2-cyclopropylethynyl)-4-oxo-2-(2-phenylethynyl)-3H-chromene-2-carboxylate?
The InChIKey is KHLOATORFXKZIE-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H18O4/c1-27-23(26)24(14-13-17-5-3-2-4-6-17)16-21(25)20-15-19(10-9-18-7-8-18)11-12-22(20)28-24/h2-6,11-12,15,18H,7-8,16H2,1H3/t24-/m0/s1.
What are the key properties of methyl (2R)-6-(2-cyclopropylethynyl)-4-oxo-2-(2-phenylethynyl)-3H-chromene-2-carboxylate?
methyl (2R)-6-(2-cyclopropylethynyl)-4-oxo-2-(2-phenylethynyl)-3H-chromene-2-carboxylate has a molecular weight of 370.40 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-6-(2-cyclopropylethynyl)-4-oxo-2-(2-phenylethynyl)-3H-chromene-2-carboxylate is sourced from PubChem (CID 162778643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).